ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate

C19H27ClN2O4 — CID 26005998

IUPACethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H](C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O4/c1-5-26-19(24)14-6-8-22(9-7-14)13(3)18(23)21-16-10-12(2)15(20)11-17(16)25-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeySWVJCDAASCRGJN-ZDUSSCGKSA-N
MW382.89 g/mol
LogP3.26
Rot. Bonds6

About ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate

ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate (PubChem CID 26005998) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
PubChem CID26005998
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Nameethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H](C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O4/c1-5-26-19(24)14-6-8-22(9-7-14)13(3)18(23)21-16-10-12(2)15(20)11-17(16)25-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeySWVJCDAASCRGJN-ZDUSSCGKSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxypiperidin-1-yl)propanamide
CID 17397855
ethyl 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504305
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336
1-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-N-ethylpiperidine-3-carboxamide
CID 48937654
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119919351
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide;hydrochloride
CID 120773515
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609342
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 120762021
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680298

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate (CID 26005998) is ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H](C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1.
What is the InChIKey of ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate?
The InChIKey is SWVJCDAASCRGJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-5-26-19(24)14-6-8-22(9-7-14)13(3)18(23)21-16-10-12(2)15(20)11-17(16)25-4/h10-11,13-14H,5-9H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate?
ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 26005998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).