ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

C18H25ClN2O4 — CID 9444749

IUPACethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C18H25ClN2O4/c1-4-25-18(23)13-6-5-9-21(11-13)12(2)17(22)20-14-7-8-16(24-3)15(19)10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyAZHFEUZCQXNDLJ-STQMWFEESA-N
MW368.86 g/mol
LogP2.95
Rot. Bonds6

About ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 9444749) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID9444749
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nameethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C18H25ClN2O4/c1-4-25-18(23)13-6-5-9-21(11-13)12(2)17(22)20-14-7-8-16(24-3)15(19)10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyAZHFEUZCQXNDLJ-STQMWFEESA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460496
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430884
(2S)-N-(3,4-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275552
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 9444749) is ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is AZHFEUZCQXNDLJ-STQMWFEESA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-4-25-18(23)13-6-5-9-21(11-13)12(2)17(22)20-14-7-8-16(24-3)15(19)10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 9444749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).