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

C18H22ClN3O3 — CID 9444799

IUPACethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H22ClN3O3/c1-3-25-18(24)14-5-4-8-22(11-14)12(2)17(23)21-15-7-6-13(10-20)16(19)9-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3,(H,21,23)/t12-,14+/m0/s1
InChIKeyPOISIHSYJIIKDZ-GXTWGEPZSA-N
MW363.85 g/mol
LogP2.81
Rot. Bonds5

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

ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (PubChem CID 9444799) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
PubChem CID9444799
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nameethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C18H22ClN3O3/c1-3-25-18(24)14-5-4-8-22(11-14)12(2)17(23)21-15-7-6-13(10-20)16(19)9-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3,(H,21,23)/t12-,14+/m0/s1
InChIKeyPOISIHSYJIIKDZ-GXTWGEPZSA-N
XLogP2.81
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 8532160
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate (CID 9444799) is ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
The InChIKey is POISIHSYJIIKDZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-3-25-18(24)14-5-4-8-22(11-14)12(2)17(23)21-15-7-6-13(10-20)16(19)9-15/h6-7,9,12,14H,3-5,8,11H2,1-2H3,(H,21,23)/t12-,14+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 9444799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).