benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C27H27N3O5 — CID 10096395

IUPACbenzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c31-25(21-17-24(35-28-21)20-11-5-2-6-12-20)22-13-7-15-29(22)26(32)23-14-8-16-30(23)27(33)34-18-19-9-3-1-4-10-19/h1-6,9-12,17,22-23H,7-8,13-16,18H2/t22-,23-/m0/s1
InChIKeyHCFXIXXWTKYGAV-GOTSBHOMSA-N
MW473.53 g/mol
LogP4.32
Rot. Bonds6

About benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10096395) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10096395
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namebenzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESO=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c31-25(21-17-24(35-28-21)20-11-5-2-6-12-20)22-13-7-15-29(22)26(32)23-14-8-16-30(23)27(33)34-18-19-9-3-1-4-10-19/h1-6,9-12,17,22-23H,7-8,13-16,18H2/t22-,23-/m0/s1
InChIKeyHCFXIXXWTKYGAV-GOTSBHOMSA-N
XLogP4.32
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-benzyl 2-((S)-2-(5-(benzyloxymethyl)isoxazole-3-carbonyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44329476
1-{(S)-2-[(S)-2-(5-Benzyloxymethyl-isoxazole-3-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-4-phenyl-butan-1-one
CID 44329488
(S)-2-[(S)-2-(5-Trimethylsilanyl-isoxazole-3-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 44329491
benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732785
(S)-2-[(S)-2-(5-Cyano-isoxazole-3-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 44329392
(S)-benzyl 2-((S)-2-(isoxazole-3-carbonyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44329465
4-phenyl-1-((S)-2-((S)-2-(5-phenylisoxazole-3-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)butan-1-one
CID 46889295
ethyl (E,4S)-4-[[(2S,5S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-5-phenylpyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 127049009
benzyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 127051807
4-(2,2-Dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808230
3-[(S)-1-((S)-1-Benzyloxycarbonyl-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonyl]-isoxazole-4,5-dicarboxylic acid dimethyl ester
CID 44329692
Ethyl 1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinecarboxylate
CID 2962286

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 10096395) is benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is HCFXIXXWTKYGAV-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H27N3O5/c31-25(21-17-24(35-28-21)20-11-5-2-6-12-20)22-13-7-15-29(22)26(32)23-14-8-16-30(23)27(33)34-18-19-9-3-1-4-10-19/h1-6,9-12,17,22-23H,7-8,13-16,18H2/t22-,23-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10096395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).