methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C20H30NO6P — CID 131712757

IUPACmethyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOP(=O)(CCCCc1ccccc1)CC(=O)N1CC(O)C[C@H]1C(=O)OC
InChIInChI=1S/C20H30NO6P/c1-3-27-28(25,12-8-7-11-16-9-5-4-6-10-16)15-19(23)21-14-17(22)13-18(21)20(24)26-2/h4-6,9-10,17-18,22H,3,7-8,11-15H2,1-2H3/t17?,18-,28?/m0/s1
InChIKeyJRWQDKBGLWDUMH-PBRZOGGKSA-N
MW411.44 g/mol
LogP2.46
Rot. Bonds10

About methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 131712757) has the molecular formula C20H30NO6P and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID131712757
Molecular FormulaC20H30NO6P
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Namemethyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOP(=O)(CCCCc1ccccc1)CC(=O)N1CC(O)C[C@H]1C(=O)OC
InChIInChI=1S/C20H30NO6P/c1-3-27-28(25,12-8-7-11-16-9-5-4-6-10-16)15-19(23)21-14-17(22)13-18(21)20(24)26-2/h4-6,9-10,17-18,22H,3,7-8,11-15H2,1-2H3/t17?,18-,28?/m0/s1
InChIKeyJRWQDKBGLWDUMH-PBRZOGGKSA-N
XLogP2.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
2,2-dimethylpropanoyloxymethyl (2S,4S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 22820634
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
CID 115971332
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
[2-[(8S)-8-methoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 14103105
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
CID 115971009
dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 173252474
methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 58473947
methyl 4-hydroxy-1-(4-methoxybutanoyl)pyrrolidine-2-carboxylate
CID 112632356
(2R,4R)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 163285051
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 131712757) is methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCOP(=O)(CCCCc1ccccc1)CC(=O)N1CC(O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JRWQDKBGLWDUMH-PBRZOGGKSA-N. The full InChI is InChI=1S/C20H30NO6P/c1-3-27-28(25,12-8-7-11-16-9-5-4-6-10-16)15-19(23)21-14-17(22)13-18(21)20(24)26-2/h4-6,9-10,17-18,22H,3,7-8,11-15H2,1-2H3/t17?,18-,28?/m0/s1.
What are the key properties of methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 131712757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).