ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate

C21H30N2O4 — CID 42117656

IUPACethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H30N2O4/c1-2-26-19(24)21(16-18-10-6-7-15-27-18)11-13-23(14-12-21)20(25)22-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyKFQAWJJFOOWHJM-GOSISDBHSA-N
MW374.48 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate

ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 42117656) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID42117656
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H30N2O4/c1-2-26-19(24)21(16-18-10-6-7-15-27-18)11-13-23(14-12-21)20(25)22-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyKFQAWJJFOOWHJM-GOSISDBHSA-N
XLogP3.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45200318
ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45241326
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 25447850
ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25293826
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
CID 42459916
N-(4-fluorophenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
CID 45205523
ethyl 1-(1H-indol-2-ylmethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 25299071
ethyl 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 42460174
4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 95218387
ethyl 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
CID 11971870
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 42117656) is ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate is CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is KFQAWJJFOOWHJM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-2-26-19(24)21(16-18-10-6-7-15-27-18)11-13-23(14-12-21)20(25)22-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,25)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate?
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 42117656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).