(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid

C16H21NO4 — CID 132567550

IUPAC(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)11-6-4-10(5-7-11)15(20)21-12-8-13(14(18)19)17-9-12/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyFJERPXSBTYOPDX-OLZOCXBDSA-N
MW291.35 g/mol
LogP1.96
Rot. Bonds3

About (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 132567550) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
PubChem CID132567550
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)11-6-4-10(5-7-11)15(20)21-12-8-13(14(18)19)17-9-12/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyFJERPXSBTYOPDX-OLZOCXBDSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
CID 156599524
(2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
CID 156599525
methyl 4-[[[(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 168317737
(4R)-4-(Benzoyloxy)-L-proline
CID 57332579
(E)-but-2-enedioic acid;methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 129674049
4-(4-Phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
(2S,4R)-4-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118243647
1-(4-Aminopentanoyl)-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 123467376
4-[[4-(2-Fluoroethoxymethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 123626713
(2S,4R)-1-[(4R)-4-aminopentanoyl]-4-[[4-(2-fluoroethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 144893159
4-[2-Methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146657936
(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid
CID 163270765

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid (CID 132567550) is (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)O[C@H]2CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is FJERPXSBTYOPDX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)11-6-4-10(5-7-11)15(20)21-12-8-13(14(18)19)17-9-12/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132567550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).