2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

C16H21ClN2O3 — CID 88870969

IUPAC2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C1Cl
InChIInChI=1S/C16H21ClN2O3/c1-2-11-5-3-7-13(15(11)17)16(22)18-9-14(21)19-8-4-6-12(19)10-20/h3,7,10-12H,2,4-6,8-9H2,1H3,(H,18,22)/t11?,12-/m0/s1
InChIKeyKGMVWSHPIGHMDN-KIYNQFGBSA-N
MW324.81 g/mol
LogP1.77
Rot. Bonds5

About 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 88870969) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID88870969
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C1Cl
InChIInChI=1S/C16H21ClN2O3/c1-2-11-5-3-7-13(15(11)17)16(22)18-9-14(21)19-8-4-6-12(19)10-20/h3,7,10-12H,2,4-6,8-9H2,1H3,(H,18,22)/t11?,12-/m0/s1
InChIKeyKGMVWSHPIGHMDN-KIYNQFGBSA-N
XLogP1.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (CID 88870969) is 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is CCC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C=O)=C1Cl.
What is the InChIKey of 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KGMVWSHPIGHMDN-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-2-11-5-3-7-13(15(11)17)16(22)18-9-14(21)19-8-4-6-12(19)10-20/h3,7,10-12H,2,4-6,8-9H2,1H3,(H,18,22)/t11?,12-/m0/s1.
What are the key properties of 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 324.81 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88870969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).