tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol

C28H59N5O5 — CID 159330408

IUPACtert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)NCCCN1CCC(N)CC1.CC1CCN(CCCNC(=O)OC(C)(C)C)CC1.CO
InChIInChI=1S/C14H28N2O2.C13H27N3O2.CH4O/c1-12-6-10-16(11-7-12)9-5-8-15-13(17)18-14(2,3)4;1-13(2,3)18-12(17)15-7-4-8-16-9-5-11(14)6-10-16;1-2/h12H,5-11H2,1-4H3,(H,15,17);11H,4-10,14H2,1-3H3,(H,15,17);2H,1H3
InChIKeyLEXAQABBNMNDQJ-UHFFFAOYSA-N
MW545.81 g/mol
LogP3.57
Rot. Bonds8

About tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol

tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol (PubChem CID 159330408) has the molecular formula C28H59N5O5 and a molecular weight of 545.81 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol
PubChem CID159330408
Molecular FormulaC28H59N5O5
Molecular Weight545.81 g/mol
Exact Mass545.45
IUPAC Nametert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)NCCCN1CCC(N)CC1.CC1CCN(CCCNC(=O)OC(C)(C)C)CC1.CO
InChIInChI=1S/C14H28N2O2.C13H27N3O2.CH4O/c1-12-6-10-16(11-7-12)9-5-8-15-13(17)18-14(2,3)4;1-13(2,3)18-12(17)15-7-4-8-16-9-5-11(14)6-10-16;1-2/h12H,5-11H2,1-4H3,(H,15,17);11H,4-10,14H2,1-3H3,(H,15,17);2H,1H3
InChIKeyLEXAQABBNMNDQJ-UHFFFAOYSA-N
XLogP3.57
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.81
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
tert-butyl N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 161390819
4-Fluoro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 174235625
Ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
CID 134851747
4-(t-Butoxycarbonylamino)-1-(4-piperidinylmethyl)piperidine
CID 12986154
N,N-bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]amine
CID 18770462
tert-Butyl (1,4'-bipiperidin-4-ylmethyl)-carbamate
CID 23004739
(2R)-2-methyl-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperidin-1-ium-1-carboxylic acid
CID 57189400
tert-butyl N-[1-[2-[(3R,5S)-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethyl]piperidin-4-yl]carbamate
CID 59600150
tert-butyl N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 59773384
4-[4-(Tert-butoxycarbonylamino-methyl)piperidin-1-ylmethyl]-piperidine-1-carboxylic acid methyl ester
CID 66810903
{1-[2-(4-Methyl-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol?
The IUPAC name of tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol (CID 159330408) is tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol is CC(C)(C)OC(=O)NCCCN1CCC(N)CC1.CC1CCN(CCCNC(=O)OC(C)(C)C)CC1.CO.
What is the InChIKey of tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol?
The InChIKey is LEXAQABBNMNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2.C13H27N3O2.CH4O/c1-12-6-10-16(11-7-12)9-5-8-15-13(17)18-14(2,3)4;1-13(2,3)18-12(17)15-7-4-8-16-9-5-11(14)6-10-16;1-2/h12H,5-11H2,1-4H3,(H,15,17);11H,4-10,14H2,1-3H3,(H,15,17);2H,1H3.
What are the key properties of tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol?
tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol has a molecular weight of 545.81 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol is sourced from PubChem (CID 159330408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).