(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H21NO6 — CID 14213923

IUPAC(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-12(9-13(18)14(19)20)23-15(21)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVLMKIZWFQCMLNF-OLZOCXBDSA-N
MW335.36 g/mol
LogP2.31
Rot. Bonds3

About (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 14213923) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID14213923
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-12(9-13(18)14(19)20)23-15(21)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyVLMKIZWFQCMLNF-OLZOCXBDSA-N
XLogP2.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70672019
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 14213923) is (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](OC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VLMKIZWFQCMLNF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-12(9-13(18)14(19)20)23-15(21)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14213923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).