ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate

C17H21N3O3 — CID 8532743

IUPACethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)14-6-4-8-20(11-14)12-16(21)19-15-7-3-5-13(9-15)10-18/h3,5,7,9,14H,2,4,6,8,11-12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyCRCYJBOSZIKCFF-CQSZACIVSA-N
MW315.37 g/mol
LogP1.77
Rot. Bonds5

About ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8532743) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8532743
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)14-6-4-8-20(11-14)12-16(21)19-15-7-3-5-13(9-15)10-18/h3,5,7,9,14H,2,4,6,8,11-12H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyCRCYJBOSZIKCFF-CQSZACIVSA-N
XLogP1.77
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8561487
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 4832658
N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8532743) is ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(C#N)c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is CRCYJBOSZIKCFF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-17(22)14-6-4-8-20(11-14)12-16(21)19-15-7-3-5-13(9-15)10-18/h3,5,7,9,14H,2,4,6,8,11-12H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8532743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).