ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate

C22H31ClN2O5 — CID 25293826

IUPACethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C22H31ClN2O5/c1-3-29-20(26)22(15-17-6-4-5-13-30-17)9-11-25(12-10-22)21(27)24-18-14-16(23)7-8-19(18)28-2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyGNNREOUHAIXVGH-KRWDZBQOSA-N
MW438.95 g/mol
LogP4.49
Rot. Bonds6

About ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 25293826) has the molecular formula C22H31ClN2O5 and a molecular weight of 438.95 g/mol. Its IUPAC name is ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
PubChem CID25293826
Molecular FormulaC22H31ClN2O5
Molecular Weight438.95 g/mol
Exact Mass438.19
IUPAC Nameethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C22H31ClN2O5/c1-3-29-20(26)22(15-17-6-4-5-13-30-17)9-11-25(12-10-22)21(27)24-18-14-16(23)7-8-19(18)28-2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyGNNREOUHAIXVGH-KRWDZBQOSA-N
XLogP4.49
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
CID 45241326
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42117656
N-(5-chloro-2-methoxyphenyl)-4-(methoxymethyl)piperidine-1-carboxamide
CID 121091740
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
CID 42459916
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962
(3R)-N-(5-chloro-2-methoxyphenyl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 25302330
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105519
N-(5-chloro-2-methoxyphenyl)-4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3850323
N-(5-chloro-2-methoxyphenyl)-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 56741860
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate (CID 25293826) is ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2cc(Cl)ccc2OC)CC1.
What is the InChIKey of ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GNNREOUHAIXVGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31ClN2O5/c1-3-29-20(26)22(15-17-6-4-5-13-30-17)9-11-25(12-10-22)21(27)24-18-14-16(23)7-8-19(18)28-2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 438.95 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25293826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).