(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C23H28N2O5 — CID 67619248

IUPAC(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)CN2CCC[C@H]2C(=O)NCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-28-20-12-11-17(21(29-2)22(20)30-3)19(26)15-25-13-7-10-18(25)23(27)24-14-16-8-5-4-6-9-16/h4-6,8-9,11-12,18H,7,10,13-15H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyINBLNZRHWGCQTJ-SFHVURJKSA-N
MW412.49 g/mol
LogP2.68
Rot. Bonds9

About (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 67619248) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID67619248
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)CN2CCC[C@H]2C(=O)NCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C23H28N2O5/c1-28-20-12-11-17(21(29-2)22(20)30-3)19(26)15-25-13-7-10-18(25)23(27)24-14-16-8-5-4-6-9-16/h4-6,8-9,11-12,18H,7,10,13-15H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyINBLNZRHWGCQTJ-SFHVURJKSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzoyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 22878879
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619591
(2S)-N-benzyl-1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620978
(2S)-N-benzyl-1-[2-(1-methylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621172
N-benzyl-1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 134801433
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
N-(furan-2-ylmethyl)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 85487201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 67619248) is (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)CN2CCC[C@H]2C(=O)NCc2ccccc2)c(OC)c1OC.
What is the InChIKey of (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is INBLNZRHWGCQTJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-20-12-11-17(21(29-2)22(20)30-3)19(26)15-25-13-7-10-18(25)23(27)24-14-16-8-5-4-6-9-16/h4-6,8-9,11-12,18H,7,10,13-15H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67619248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).