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

C23H23N3O5 — CID 146096092

IUPACbenzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2cnco2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O5/c27-19-10-20(26(13-19)23(29)30-14-17-4-2-1-3-5-17)22(28)25-11-16-6-8-18(9-7-16)21-12-24-15-31-21/h1-9,12,15,19-20,27H,10-11,13-14H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyNJORGGQTJHBXHT-UXHICEINSA-N
MW421.45 g/mol
LogP2.73
Rot. Bonds6

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

benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146096092) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID146096092
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2cnco2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O5/c27-19-10-20(26(13-19)23(29)30-14-17-4-2-1-3-5-17)22(28)25-11-16-6-8-18(9-7-16)21-12-24-15-31-21/h1-9,12,15,19-20,27H,10-11,13-14H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyNJORGGQTJHBXHT-UXHICEINSA-N
XLogP2.73
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate
CID 123550997
(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529065
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122429117
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2S,4R)-2-[[2-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 154840605
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 146096092) is benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is O=C(NCc1ccc(-c2cnco2)cc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NJORGGQTJHBXHT-UXHICEINSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-19-10-20(26(13-19)23(29)30-14-17-4-2-1-3-5-17)22(28)25-11-16-6-8-18(9-7-16)21-12-24-15-31-21/h1-9,12,15,19-20,27H,10-11,13-14H2,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146096092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).