(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide

C19H19N3O2 — CID 124593890

IUPAC(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CC[C@@H](c4ccccc4)C3)ccc2o1
InChIInChI=1S/C19H19N3O2/c1-13-20-17-11-16(7-8-18(17)24-13)21-19(23)22-10-9-15(12-22)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyLKRBRNVSBPCSRM-OAHLLOKOSA-N
MW321.38 g/mol
LogP4.16
Rot. Bonds2

About (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide

(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide (PubChem CID 124593890) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
PubChem CID124593890
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3CC[C@@H](c4ccccc4)C3)ccc2o1
InChIInChI=1S/C19H19N3O2/c1-13-20-17-11-16(7-8-18(17)24-13)21-19(23)22-10-9-15(12-22)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyLKRBRNVSBPCSRM-OAHLLOKOSA-N
XLogP4.16
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide (CID 124593890) is (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide is Cc1nc2cc(NC(=O)N3CC[C@@H](c4ccccc4)C3)ccc2o1.
What is the InChIKey of (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is LKRBRNVSBPCSRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-20-17-11-16(7-8-18(17)24-13)21-19(23)22-10-9-15(12-22)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide?
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124593890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).