benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C29H29N3O4 — CID 23631165

IUPACbenzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O4/c33-27(26-16-9-17-32(26)29(34)36-19-22-12-5-2-6-13-22)31-25-15-8-7-14-24(25)28-30-23(20-35-28)18-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,31,33)/t23-,26+/m0/s1
InChIKeyBJYFAWYMYCBZPL-JYFHCDHNSA-N
MW483.57 g/mol
LogP4.81
Rot. Bonds7

About benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23631165) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23631165
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namebenzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O4/c33-27(26-16-9-17-32(26)29(34)36-19-22-12-5-2-6-13-22)31-25-15-8-7-14-24(25)28-30-23(20-35-28)18-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,31,33)/t23-,26+/m0/s1
InChIKeyBJYFAWYMYCBZPL-JYFHCDHNSA-N
XLogP4.81
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23631162
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(5-oxo-2H-furan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 70640663
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23631165) is benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BJYFAWYMYCBZPL-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-27(26-16-9-17-32(26)29(34)36-19-22-12-5-2-6-13-22)31-25-15-8-7-14-24(25)28-30-23(20-35-28)18-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,31,33)/t23-,26+/m0/s1.
What are the key properties of benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23631165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).