methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate

C16H20N4O3 — CID 95637606

IUPACmethyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N4O3/c1-23-16(22)20-8-2-3-14(11-20)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14H,2-3,8,10-11H2,1H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyKFGMNBPVZKTXCE-AWEZNQCLSA-N
MW316.36 g/mol
LogP1.59
Rot. Bonds3

About methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate

methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 95637606) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID95637606
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NC(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N4O3/c1-23-16(22)20-8-2-3-14(11-20)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14H,2-3,8,10-11H2,1H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyKFGMNBPVZKTXCE-AWEZNQCLSA-N
XLogP1.59
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
CID 2815672
4-methyl-N-(4-methylbenzyl)-1-piperazinecarboxamide
CID 851971
4-benzyl-N-[(4-cyanophenyl)methyl]piperazine-1-carboxamide
CID 60476275
4-benzyl-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763437
1-Benzyl-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 24243127
3-(1-Benzylpiperidin-4-yl)-1-methyl-1-pentan-3-ylurea
CID 45873389
4-benzyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 47128105
1-[(4-Cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
CID 48956905
1-[(4-Cyano-2-fluorophenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]urea
CID 53595876
N-[(3-cyanophenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71861963
1-Ethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]urea
CID 72154567
N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75435513

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate (CID 95637606) is methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NC(=O)NCc2ccc(C#N)cc2)C1.
What is the InChIKey of methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is KFGMNBPVZKTXCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-23-16(22)20-8-2-3-14(11-20)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14H,2-3,8,10-11H2,1H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate?
methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 95637606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).