(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

C21H24N4O3 — CID 133131919

IUPAC(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
SMILESCc1cccc(-c2nc3ccc(NC(=O)N4C[C@@H](O)[C@H](N(C)C)C4)cc3o2)c1
InChIInChI=1S/C21H24N4O3/c1-13-5-4-6-14(9-13)20-23-16-8-7-15(10-19(16)28-20)22-21(27)25-11-17(24(2)3)18(26)12-25/h4-10,17-18,26H,11-12H2,1-3H3,(H,22,27)/t17-,18-/m1/s1
InChIKeyILKSUXZGIFUTIP-QZTJIDSGSA-N
MW380.45 g/mol
LogP2.94
Rot. Bonds3

About (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide (PubChem CID 133131919) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
PubChem CID133131919
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
SMILESCc1cccc(-c2nc3ccc(NC(=O)N4C[C@@H](O)[C@H](N(C)C)C4)cc3o2)c1
InChIInChI=1S/C21H24N4O3/c1-13-5-4-6-14(9-13)20-23-16-8-7-15(10-19(16)28-20)22-21(27)25-11-17(24(2)3)18(26)12-25/h4-10,17-18,26H,11-12H2,1-3H3,(H,22,27)/t17-,18-/m1/s1
InChIKeyILKSUXZGIFUTIP-QZTJIDSGSA-N
XLogP2.94
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431736
N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168654349
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
CID 125495241
(3S,4S)-3,4-dihydroxy-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
CID 118767375
(2S)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 7379449
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
5-methyl-1-[(2-pyridin-2-yl-1,3-benzoxazol-6-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102761
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
CID 101118961

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide (CID 133131919) is (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide is Cc1cccc(-c2nc3ccc(NC(=O)N4C[C@@H](O)[C@H](N(C)C)C4)cc3o2)c1.
What is the InChIKey of (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide?
The InChIKey is ILKSUXZGIFUTIP-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-5-4-6-14(9-13)20-23-16-8-7-15(10-19(16)28-20)22-21(27)25-11-17(24(2)3)18(26)12-25/h4-10,17-18,26H,11-12H2,1-3H3,(H,22,27)/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide?
(3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(dimethylamino)-4-hydroxy-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 133131919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).