methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate

C21H20N2O5 — CID 100705749

IUPACmethyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C21H20N2O5/c1-26-15-11-18(21(25)27-2)23(12-15)20(24)14-8-9-17-16(10-14)19(28-22-17)13-6-4-3-5-7-13/h3-10,15,18H,11-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyQHXMQWAANHFCIK-QAPCUYQASA-N
MW380.40 g/mol
LogP2.90
Rot. Bonds4

About methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 100705749) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID100705749
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C21H20N2O5/c1-26-15-11-18(21(25)27-2)23(12-15)20(24)14-8-9-17-16(10-14)19(28-22-17)13-6-4-3-5-7-13/h3-10,15,18H,11-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyQHXMQWAANHFCIK-QAPCUYQASA-N
XLogP2.90
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
methyl (2S,4S)-4-methoxy-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 99984117
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 75495914
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122345751
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90637498
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 121153510

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 100705749) is methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QHXMQWAANHFCIK-QAPCUYQASA-N. The full InChI is InChI=1S/C21H20N2O5/c1-26-15-11-18(21(25)27-2)23(12-15)20(24)14-8-9-17-16(10-14)19(28-22-17)13-6-4-3-5-7-13/h3-10,15,18H,11-12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 100705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).