tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride

C52H100ClN9O8 — CID 158365091

IUPACtert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)CCN2CCCCC2)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1.CNC1CCN(C(=O)CCN2CCCCC2)CC1.Cl.O=C(O)CCN1CCCCC1
InChIInChI=1S/C19H35N3O3.C14H27N3O.C11H22N2O2.C8H15NO2.ClH/c1-19(2,3)25-18(24)20(4)16-8-14-22(15-9-16)17(23)10-13-21-11-6-5-7-12-21;1-15-13-5-11-17(12-6-13)14(18)7-10-16-8-3-2-4-9-16;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;10-8(11)4-7-9-5-2-1-3-6-9;/h16H,5-15H2,1-4H3;13,15H,2-12H2,1H3;9,12H,5-8H2,1-4H3;1-7H2,(H,10,11);1H
InChIKeyPDBFWNUZEQSINE-UHFFFAOYSA-N
MW1014.88 g/mol
LogP6.77
Rot. Bonds12

About tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride

tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride (PubChem CID 158365091) has the molecular formula C52H100ClN9O8 and a molecular weight of 1014.88 g/mol. Its IUPAC name is tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
PubChem CID158365091
Molecular FormulaC52H100ClN9O8
Molecular Weight1014.88 g/mol
Exact Mass1013.74
IUPAC Nametert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)CCN2CCCCC2)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1.CNC1CCN(C(=O)CCN2CCCCC2)CC1.Cl.O=C(O)CCN1CCCCC1
InChIInChI=1S/C19H35N3O3.C14H27N3O.C11H22N2O2.C8H15NO2.ClH/c1-19(2,3)25-18(24)20(4)16-8-14-22(15-9-16)17(23)10-13-21-11-6-5-7-12-21;1-15-13-5-11-17(12-6-13)14(18)7-10-16-8-3-2-4-9-16;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;10-8(11)4-7-9-5-2-1-3-6-9;/h16H,5-15H2,1-4H3;13,15H,2-12H2,1H3;9,12H,5-8H2,1-4H3;1-7H2,(H,10,11);1H
InChIKeyPDBFWNUZEQSINE-UHFFFAOYSA-N
XLogP6.77
TPSA170.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.88
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 158724419
Tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
CID 159364933
Tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride
CID 159407197
Tert-butyl 4-deuterio-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;methane;piperidine
CID 159433598
Tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine
CID 159623179
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;methane;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 159679243
Tert-butyl 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol;2-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]ethanol
CID 159978876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride?
The IUPAC name of tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride (CID 158365091) is tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride?
The canonical SMILES for tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)CCN2CCCCC2)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1.CNC1CCN(C(=O)CCN2CCCCC2)CC1.Cl.O=C(O)CCN1CCCCC1.
What is the InChIKey of tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride?
The InChIKey is PDBFWNUZEQSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3.C14H27N3O.C11H22N2O2.C8H15NO2.ClH/c1-19(2,3)25-18(24)20(4)16-8-14-22(15-9-16)17(23)10-13-21-11-6-5-7-12-21;1-15-13-5-11-17(12-6-13)14(18)7-10-16-8-3-2-4-9-16;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;10-8(11)4-7-9-5-2-1-3-6-9;/h16H,5-15H2,1-4H3;13,15H,2-12H2,1H3;9,12H,5-8H2,1-4H3;1-7H2,(H,10,11);1H.
What are the key properties of tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride?
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride has a molecular weight of 1014.88 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride is sourced from PubChem (CID 158365091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).