(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide

C20H23N3O3 — CID 99564424

IUPAC(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nc2cc(NC(=O)N3CCC[C@H]3c3ccco3)ccc2o1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)18-22-14-12-13(8-9-16(14)26-18)21-19(24)23-10-4-6-15(23)17-7-5-11-25-17/h5,7-9,11-12,15H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyNJODZGRQVOGRHE-HNNXBMFYSA-N
MW353.42 g/mol
LogP5.09
Rot. Bonds2

About (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 99564424) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
PubChem CID99564424
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nc2cc(NC(=O)N3CCC[C@H]3c3ccco3)ccc2o1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)18-22-14-12-13(8-9-16(14)26-18)21-19(24)23-10-4-6-15(23)17-7-5-11-25-17/h5,7-9,11-12,15H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyNJODZGRQVOGRHE-HNNXBMFYSA-N
XLogP5.09
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-chloro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550968
N-(3,4-dimethoxyphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20895993
N-(4-bromo-3-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20896018
(2R)-N-(3-fluoro-4-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51551012
(2R)-N-(1,3-benzothiazol-6-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 99354971
(2S)-N-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 51550987
N-(2,5-dimethylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20895990
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
2-(furan-2-yl)-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 74241509
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-hydroxy-3-(hydroxymethyl)azetidine-1-carboxamide
CID 126839938
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
(2R)-N-(2-bromophenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 92500060

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide (CID 99564424) is (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide is CC(C)(C)c1nc2cc(NC(=O)N3CCC[C@H]3c3ccco3)ccc2o1.
What is the InChIKey of (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is NJODZGRQVOGRHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)18-22-14-12-13(8-9-16(14)26-18)21-19(24)23-10-4-6-15(23)17-7-5-11-25-17/h5,7-9,11-12,15H,4,6,10H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99564424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).