[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate

C16H21N2O6P — CID 175537617

IUPAC[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate
SMILESCP(=O)(OCC(=O)[C@H](C[C@@H]1CCNC1=O)OC(N)=O)c1ccccc1
InChIInChI=1S/C16H21N2O6P/c1-25(22,12-5-3-2-4-6-12)23-10-13(19)14(24-16(17)21)9-11-7-8-18-15(11)20/h2-6,11,14H,7-10H2,1H3,(H2,17,21)(H,18,20)/t11-,14-,25?/m0/s1
InChIKeyLEMDVQJPGYGPKA-ZEINVVOZSA-N
MW368.33 g/mol
LogP0.80
Rot. Bonds8

About [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate

[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate (PubChem CID 175537617) has the molecular formula C16H21N2O6P and a molecular weight of 368.33 g/mol. Its IUPAC name is [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate
PubChem CID175537617
Molecular FormulaC16H21N2O6P
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate
SMILESCP(=O)(OCC(=O)[C@H](C[C@@H]1CCNC1=O)OC(N)=O)c1ccccc1
InChIInChI=1S/C16H21N2O6P/c1-25(22,12-5-3-2-4-6-12)23-10-13(19)14(24-16(17)21)9-11-7-8-18-15(11)20/h2-6,11,14H,7-10H2,1H3,(H2,17,21)(H,18,20)/t11-,14-,25?/m0/s1
InChIKeyLEMDVQJPGYGPKA-ZEINVVOZSA-N
XLogP0.80
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2S)-2-amino-4-[methyl(phenyl)phosphoryl]oxy-3-oxobutyl]pyrrolidin-2-one
CID 166170344
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656
[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl] carbamate
CID 175537602
[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537570
[3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537571
[3-oxo-1-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537573
[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] carbamate
CID 175304766
[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate
CID 162533352
[1-oxo-1-(oxolan-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl] carbamate
CID 175424255
[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
CID 175373227
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
[(2R,4R)-4-methyl-1-oxo-1-[[(2R)-1-[(3R)-2-oxopyrrolidin-3-yl]-3-(2-sulfamoylethylamino)propan-2-yl]amino]-6-phenylhexan-2-yl] carbamate
CID 162533349

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate?
The IUPAC name of [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate (CID 175537617) is [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate is CP(=O)(OCC(=O)[C@H](C[C@@H]1CCNC1=O)OC(N)=O)c1ccccc1.
What is the InChIKey of [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate?
The InChIKey is LEMDVQJPGYGPKA-ZEINVVOZSA-N. The full InChI is InChI=1S/C16H21N2O6P/c1-25(22,12-5-3-2-4-6-12)23-10-13(19)14(24-16(17)21)9-11-7-8-18-15(11)20/h2-6,11,14H,7-10H2,1H3,(H2,17,21)(H,18,20)/t11-,14-,25?/m0/s1.
What are the key properties of [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate?
[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate has a molecular weight of 368.33 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate is sourced from PubChem (CID 175537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).