benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate

C20H26N4O3 — CID 58202102

IUPACbenzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCC(=O)c1cc(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)n(C)n1
InChIInChI=1S/C20H26N4O3/c1-15(25)18-12-19(23(3)21-18)22(2)17-10-7-11-24(13-17)20(26)27-14-16-8-5-4-6-9-16/h4-6,8-9,12,17H,7,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyGQCVOMXRGVFKKC-KRWDZBQOSA-N
MW370.45 g/mol
LogP2.86
Rot. Bonds5

About benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate

benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 58202102) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
PubChem CID58202102
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namebenzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
SMILESCC(=O)c1cc(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)n(C)n1
InChIInChI=1S/C20H26N4O3/c1-15(25)18-12-19(23(3)21-18)22(2)17-10-7-11-24(13-17)20(26)27-14-16-8-5-4-6-9-16/h4-6,8-9,12,17H,7,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyGQCVOMXRGVFKKC-KRWDZBQOSA-N
XLogP2.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)methyl]benzoate
CID 16027154
Benzyl 4-[(2,5-dimethylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 2811731
4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202122
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
Ethyl 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylate
CID 118962894
Ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 118971490
Ethyl 5-(benzyl(methyl)amino)-1-(2-fluoroethyl)-1H-pyrazole-3-carboxylate
CID 140274724
Ethyl 5-[benzyl(methyl)amino]-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 140274727
Methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 141498231
methyl 3-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-1-[(2E)-2-[(Z)-3-methoxyprop-1-enyl]hexa-2,5-dienyl]pyrazole-5-carboxylate
CID 144163435

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate (CID 58202102) is benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate is CC(=O)c1cc(N(C)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)n(C)n1.
What is the InChIKey of benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is GQCVOMXRGVFKKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-15(25)18-12-19(23(3)21-18)22(2)17-10-7-11-24(13-17)20(26)27-14-16-8-5-4-6-9-16/h4-6,8-9,12,17H,7,10-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate?
benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58202102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).