[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid

C18H26NO6P — CID 24828307

IUPAC[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid
SMILESCCOC(=O)[C@H](C)CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26NO6P/c1-3-24-17(20)14(2)13-26(22,23)16-10-7-11-19(16)18(21)25-12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyPMWJJCPRRPGRJI-ZBFHGGJFSA-N
MW383.38 g/mol
LogP3.21
Rot. Bonds7

About [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid

[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid (PubChem CID 24828307) has the molecular formula C18H26NO6P and a molecular weight of 383.38 g/mol. Its IUPAC name is [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid
PubChem CID24828307
Molecular FormulaC18H26NO6P
Molecular Weight383.38 g/mol
Exact Mass383.15
IUPAC Name[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid
SMILESCCOC(=O)[C@H](C)CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26NO6P/c1-3-24-17(20)14(2)13-26(22,23)16-10-7-11-19(16)18(21)25-12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyPMWJJCPRRPGRJI-ZBFHGGJFSA-N
XLogP3.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-dimethoxyphosphorylpiperidine-1-carboxylate
CID 10734957
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-dimethoxyphosphorylcarbonylpyrrolidine-1-carboxylate
CID 165341202
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid?
The IUPAC name of [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid (CID 24828307) is [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid.
What is the SMILES notation for [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid?
The canonical SMILES for [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid is CCOC(=O)[C@H](C)CP(=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid?
The InChIKey is PMWJJCPRRPGRJI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26NO6P/c1-3-24-17(20)14(2)13-26(22,23)16-10-7-11-19(16)18(21)25-12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H,22,23)/t14-,16+/m1/s1.
What are the key properties of [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid?
[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid has a molecular weight of 383.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid is sourced from PubChem (CID 24828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).