benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C17H23N3O5 — CID 56845611

IUPACbenzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C17H23N3O5/c1-11(21)14(16(23)20-9-5-8-13(20)15(18)22)19-17(24)25-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,21H,5,8-10H2,1H3,(H2,18,22)(H,19,24)/t11-,13-,14+/m1/s1
InChIKeyZOROCYGXIJCNGK-BNOWGMLFSA-N
MW349.39 g/mol
LogP0.14
Rot. Bonds6

About benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 56845611) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID56845611
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namebenzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIInChI=1S/C17H23N3O5/c1-11(21)14(16(23)20-9-5-8-13(20)15(18)22)19-17(24)25-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,21H,5,8-10H2,1H3,(H2,18,22)(H,19,24)/t11-,13-,14+/m1/s1
InChIKeyZOROCYGXIJCNGK-BNOWGMLFSA-N
XLogP0.14
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2S,3R)-1-[(3S)-3-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 118687271
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
CID 143235785
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 56845611) is benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O.
What is the InChIKey of benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is ZOROCYGXIJCNGK-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(21)14(16(23)20-9-5-8-13(20)15(18)22)19-17(24)25-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,21H,5,8-10H2,1H3,(H2,18,22)(H,19,24)/t11-,13-,14+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 349.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56845611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).