benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate

C15H16N2O6 — CID 67905788

IUPACbenzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C15H16N2O6/c1-9(13(19)11-7-12(18)17(22)14(11)20)16-15(21)23-8-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H,16,21)/t9-,11?/m0/s1
InChIKeySBWKUFQOUOOGDD-FTNKSUMCSA-N
MW320.30 g/mol
LogP0.63
Rot. Bonds5

About benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 67905788) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID67905788
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namebenzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C15H16N2O6/c1-9(13(19)11-7-12(18)17(22)14(11)20)16-15(21)23-8-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H,16,21)/t9-,11?/m0/s1
InChIKeySBWKUFQOUOOGDD-FTNKSUMCSA-N
XLogP0.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate (CID 67905788) is benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SBWKUFQOUOOGDD-FTNKSUMCSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-9(13(19)11-7-12(18)17(22)14(11)20)16-15(21)23-8-10-5-3-2-4-6-10/h2-6,9,11,22H,7-8H2,1H3,(H,16,21)/t9-,11?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 320.30 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67905788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).