(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid

C17H24NO5P — CID 54130315

IUPAC(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(C(=O)N1CCC[C@H]1C(=O)O)P(=O)(O)c1ccccc1
InChIInChI=1S/C17H24NO5P/c1-2-3-11-15(24(22,23)13-8-5-4-6-9-13)16(19)18-12-7-10-14(18)17(20)21/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyNTWQVAULZSCNRP-MLCCFXAWSA-N
MW353.36 g/mol
LogP2.22
Rot. Bonds7

About (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54130315) has the molecular formula C17H24NO5P and a molecular weight of 353.36 g/mol. Its IUPAC name is (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54130315
Molecular FormulaC17H24NO5P
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(C(=O)N1CCC[C@H]1C(=O)O)P(=O)(O)c1ccccc1
InChIInChI=1S/C17H24NO5P/c1-2-3-11-15(24(22,23)13-8-5-4-6-9-13)16(19)18-12-7-10-14(18)17(20)21/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1
InChIKeyNTWQVAULZSCNRP-MLCCFXAWSA-N
XLogP2.22
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
1-[2-[butyl(methyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 82042254
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
1-(2-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 43092200
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid (CID 54130315) is (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid is CCCCC(C(=O)N1CCC[C@H]1C(=O)O)P(=O)(O)c1ccccc1.
What is the InChIKey of (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NTWQVAULZSCNRP-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24NO5P/c1-2-3-11-15(24(22,23)13-8-5-4-6-9-13)16(19)18-12-7-10-14(18)17(20)21/h4-6,8-9,14-15H,2-3,7,10-12H2,1H3,(H,20,21)(H,22,23)/t14-,15?/m0/s1.
What are the key properties of (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[hydroxy(phenyl)phosphoryl]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54130315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).