(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide

C20H21N3O2 — CID 99903587

IUPAC(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H21N3O2/c1-22(14-15-8-3-2-4-9-15)19(24)17-11-7-13-23(17)20-21-16-10-5-6-12-18(16)25-20/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyPJIYKJMXTNKTCE-KRWDZBQOSA-N
MW335.41 g/mol
LogP3.46
Rot. Bonds4

About (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide

(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 99903587) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
PubChem CID99903587
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H21N3O2/c1-22(14-15-8-3-2-4-9-15)19(24)17-11-7-13-23(17)20-21-16-10-5-6-12-18(16)25-20/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyPJIYKJMXTNKTCE-KRWDZBQOSA-N
XLogP3.46
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-benzyl-N-methyl-1-methylsulfanylpyrrolidine-2-carboxamide
CID 141072275
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
CID 71809846
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide (CID 99903587) is (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is PJIYKJMXTNKTCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22(14-15-8-3-2-4-9-15)19(24)17-11-7-13-23(17)20-21-16-10-5-6-12-18(16)25-20/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 99903587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).