(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid

C19H27NO4 — CID 71391116

IUPAC(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO4/c1-18(2,3)11-13-24-17(23)20-12-7-10-19(20,16(21)22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyOKGQCOAEMBIYNL-IBGZPJMESA-N
MW333.43 g/mol
LogP3.72
Rot. Bonds5

About (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid

(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 71391116) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID71391116
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CCOC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO4/c1-18(2,3)11-13-24-17(23)20-12-7-10-19(20,16(21)22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyOKGQCOAEMBIYNL-IBGZPJMESA-N
XLogP3.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
2-benzyl-1-methylpiperidine-2-carboxylic acid
CID 84796305
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
(2R)-2-benzyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 159272717
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
2-(2-benzyl-1-methylpyrrolidine-2-carbonyl)oxyacetic acid
CID 67819839
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
(2S)-2-benzyl-2-carbonochloridoylpyrrolidine-1-carboxylic acid
CID 118093412
(2R)-1-(2-phenylacetyl)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 155775308
pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 71391116) is (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CCOC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OKGQCOAEMBIYNL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)11-13-24-17(23)20-12-7-10-19(20,16(21)22)14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid?
(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71391116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).