tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

C23H44N4O4 — CID 99792256

IUPACtert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(CCN2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O4/c1-22(2,3)30-20(28)24(7)17-19-9-8-10-26(18-19)12-11-25-13-15-27(16-14-25)21(29)31-23(4,5)6/h19H,8-18H2,1-7H3/t19-/m0/s1
InChIKeyZZIMQDVPNYUKQC-IBGZPJMESA-N
MW440.63 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 99792256) has the molecular formula C23H44N4O4 and a molecular weight of 440.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID99792256
Molecular FormulaC23H44N4O4
Molecular Weight440.63 g/mol
Exact Mass440.34
IUPAC Nametert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(CCN2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O4/c1-22(2,3)30-20(28)24(7)17-19-9-8-10-26(18-19)12-11-25-13-15-27(16-14-25)21(29)31-23(4,5)6/h19H,8-18H2,1-7H3/t19-/m0/s1
InChIKeyZZIMQDVPNYUKQC-IBGZPJMESA-N
XLogP3.12
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587549
tert-butyl N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 145297046
tert-butyl N-[[1-[3-(2-cyanoanilino)-3-oxopropyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526436
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[(3S)-1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 97349401
tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566102
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (CID 99792256) is tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is CN(C[C@@H]1CCCN(CCN2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is ZZIMQDVPNYUKQC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H44N4O4/c1-22(2,3)30-20(28)24(7)17-19-9-8-10-26(18-19)12-11-25-13-15-27(16-14-25)21(29)31-23(4,5)6/h19H,8-18H2,1-7H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 440.63 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 99792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).