benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid

C14H18NO5P — CID 88790917

IUPACbenzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
SMILESO=C(CP(=O)(O)Cc1ccccc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H18NO5P/c16-13(20-14(17)12-7-4-8-15-12)10-21(18,19)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,18,19)/t12-/m0/s1
InChIKeyVTNGOLVUNFVGIZ-LBPRGKRZSA-N
MW311.27 g/mol
LogP1.28
Rot. Bonds5

About benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid

benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid (PubChem CID 88790917) has the molecular formula C14H18NO5P and a molecular weight of 311.27 g/mol. Its IUPAC name is benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
PubChem CID88790917
Molecular FormulaC14H18NO5P
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Namebenzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
SMILESO=C(CP(=O)(O)Cc1ccccc1)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H18NO5P/c16-13(20-14(17)12-7-4-8-15-12)10-21(18,19)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,18,19)/t12-/m0/s1
InChIKeyVTNGOLVUNFVGIZ-LBPRGKRZSA-N
XLogP1.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
CID 88694251
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate
CID 88759977
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid?
The IUPAC name of benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid (CID 88790917) is benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid.
What is the SMILES notation for benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid?
The canonical SMILES for benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid is O=C(CP(=O)(O)Cc1ccccc1)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid?
The InChIKey is VTNGOLVUNFVGIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18NO5P/c16-13(20-14(17)12-7-4-8-15-12)10-21(18,19)9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,18,19)/t12-/m0/s1.
What are the key properties of benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid?
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid has a molecular weight of 311.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid is sourced from PubChem (CID 88790917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).