(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid

C12H19NO5 — CID 174589423

IUPAC(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCOC(=O)[C@@H]1CCC(=O)N1C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)6-7-18-10(15)8-4-5-9(14)13(8)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyKTRHQHZOXIOAIZ-QMMMGPOBSA-N
MW257.29 g/mol
LogP1.63
Rot. Bonds3

About (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid

(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid (PubChem CID 174589423) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
PubChem CID174589423
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
SMILESCC(C)(C)CCOC(=O)[C@@H]1CCC(=O)N1C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)6-7-18-10(15)8-4-5-9(14)13(8)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyKTRHQHZOXIOAIZ-QMMMGPOBSA-N
XLogP1.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
bis(3,3-dimethylbutyl) 3-oxopyrrolidine-1,2-dicarboxylate
CID 174207882
(2S)-2-(3,3-dimethylbutoxycarbonyl)-4,4-dimethylpyrrolidine-1-carboxylic acid
CID 174574428
ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 67365697
ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
CID 11626634
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
(2R)-2-(2-cyanopropan-2-yl)-5-oxopyrrolidine-1-carboxylic acid
CID 138487812
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid (CID 174589423) is (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid is CC(C)(C)CCOC(=O)[C@@H]1CCC(=O)N1C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid?
The InChIKey is KTRHQHZOXIOAIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)6-7-18-10(15)8-4-5-9(14)13(8)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid?
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174589423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).