ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate

C17H20ClN3O3 — CID 8014435

IUPACethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)13-4-3-7-21(10-13)11-16(22)20-14-6-5-12(9-19)15(18)8-14/h5-6,8,13H,2-4,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyNAXAVEBEGJKJAH-ZDUSSCGKSA-N
MW349.82 g/mol
LogP2.43
Rot. Bonds5

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

ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8014435) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8014435
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)13-4-3-7-21(10-13)11-16(22)20-14-6-5-12(9-19)15(18)8-14/h5-6,8,13H,2-4,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyNAXAVEBEGJKJAH-ZDUSSCGKSA-N
XLogP2.43
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2514707
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
ethyl (3R)-1-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561215
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8561487

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8014435) is ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is NAXAVEBEGJKJAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-17(23)13-4-3-7-21(10-13)11-16(22)20-14-6-5-12(9-19)15(18)8-14/h5-6,8,13H,2-4,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8014435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).