[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate

C13H20NO6P — CID 88759977

IUPAC[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate
SMILESC=CCOP(=O)(CC(=O)OC(=O)[C@@H]1CCCN1)OCC=C
InChIInChI=1S/C13H20NO6P/c1-3-8-18-21(17,19-9-4-2)10-12(15)20-13(16)11-6-5-7-14-11/h3-4,11,14H,1-2,5-10H2/t11-/m0/s1
InChIKeyFYNSDNNDHNJXDV-NSHDSACASA-N
MW317.28 g/mol
LogP1.41
Rot. Bonds9

About [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate

[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88759977) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88759977
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate
SMILESC=CCOP(=O)(CC(=O)OC(=O)[C@@H]1CCCN1)OCC=C
InChIInChI=1S/C13H20NO6P/c1-3-8-18-21(17,19-9-4-2)10-12(15)20-13(16)11-6-5-7-14-11/h3-4,11,14H,1-2,5-10H2/t11-/m0/s1
InChIKeyFYNSDNNDHNJXDV-NSHDSACASA-N
XLogP1.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
ethenyl pyrrolidine-2-carboxylate
CID 77217277
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138

Frequently Asked Questions

What is the IUPAC name of [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate (CID 88759977) is [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate is C=CCOP(=O)(CC(=O)OC(=O)[C@@H]1CCCN1)OCC=C.
What is the InChIKey of [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FYNSDNNDHNJXDV-NSHDSACASA-N. The full InChI is InChI=1S/C13H20NO6P/c1-3-8-18-21(17,19-9-4-2)10-12(15)20-13(16)11-6-5-7-14-11/h3-4,11,14H,1-2,5-10H2/t11-/m0/s1.
What are the key properties of [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate?
[2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 317.28 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis(prop-2-enoxy)phosphorylacetyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88759977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).