(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid

C17H18NO2PS — CID 10914531

IUPAC(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](P(=S)(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C17H18NO2PS/c19-17(20)16-11-15(12-18-16)21(22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2,(H,19,20)/t15-,16+/m0/s1
InChIKeyLNXAUTNYDCSEHA-JKSUJKDBSA-N
MW331.38 g/mol
LogP1.93
Rot. Bonds4

About (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid

(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid (PubChem CID 10914531) has the molecular formula C17H18NO2PS and a molecular weight of 331.38 g/mol. Its IUPAC name is (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid
PubChem CID10914531
Molecular FormulaC17H18NO2PS
Molecular Weight331.38 g/mol
Exact Mass331.08
IUPAC Name(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](P(=S)(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C17H18NO2PS/c19-17(20)16-11-15(12-18-16)21(22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2,(H,19,20)/t15-,16+/m0/s1
InChIKeyLNXAUTNYDCSEHA-JKSUJKDBSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.93
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,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
(2S,4S)-4-(5-phenyl-1,2-dihydrotriazol-3-yl)pyrrolidine-2-carboxylic acid
CID 155323009
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid
CID 87217555
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
(2S,4R)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761966
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762040
(2S,4S)-4-(furan-2-yl)pyrrolidine-2-carboxylic acid
CID 54235723
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398246
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid (CID 10914531) is (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@H](P(=S)(c2ccccc2)c2ccccc2)CN1.
What is the InChIKey of (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid?
The InChIKey is LNXAUTNYDCSEHA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18NO2PS/c19-17(20)16-11-15(12-18-16)21(22,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-diphenylphosphinothioylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10914531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).