(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid

C13H15NO4 — CID 54511745

IUPAC(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)9-7-10(12(15)16)14-11(9)8-5-3-2-4-6-8/h2-6,9-11,14H,7H2,1H3,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyYJPVRMLFSSBPBC-GMTAPVOTSA-N
MW249.27 g/mol
LogP0.96
Rot. Bonds3

About (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 54511745) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID54511745
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)9-7-10(12(15)16)14-11(9)8-5-3-2-4-6-8/h2-6,9-11,14H,7H2,1H3,(H,15,16)/t9-,10-,11-/m1/s1
InChIKeyYJPVRMLFSSBPBC-GMTAPVOTSA-N
XLogP0.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl 6-ethyl-1-oxo-5-phenyl-1,4-thiazinane-3-carboxylate
CID 65171187
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
dimethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 2802399

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid (CID 54511745) is (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid is COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is YJPVRMLFSSBPBC-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)9-7-10(12(15)16)14-11(9)8-5-3-2-4-6-8/h2-6,9-11,14H,7H2,1H3,(H,15,16)/t9-,10-,11-/m1/s1.
What are the key properties of (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54511745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).