(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid

C14H15NO5 — CID 100969059

IUPAC(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-8-11(7-12(15)13(17)18)20-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyRAFBGJOEPWHEEC-NEPJUHHUSA-N
MW277.28 g/mol
LogP0.92
Rot. Bonds3

About (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid (PubChem CID 100969059) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid
PubChem CID100969059
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-8-11(7-12(15)13(17)18)20-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyRAFBGJOEPWHEEC-NEPJUHHUSA-N
XLogP0.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
Benzoic acid [(2S)-1-methylpyrrolidine-2-yl]methyl ester
CID 73351944
1-Tert-butyl 2-(2-oxo-2-phenylethyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 2884122
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid (CID 100969059) is (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is RAFBGJOEPWHEEC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)15-8-11(7-12(15)13(17)18)20-14(19)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 100969059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).