(3S)-3-[(2S)-oxolan-2-yl]butanoic acid

C8H14O3 — CID 791005

IUPAC(3S)-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)[C@@H]1CCCO1
InChIInChI=1S/C8H14O3/c1-6(5-8(9)10)7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyBRDOSYLBBARPLO-BQBZGAKWSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds3

About (3S)-3-[(2S)-oxolan-2-yl]butanoic acid

(3S)-3-[(2S)-oxolan-2-yl]butanoic acid (PubChem CID 791005) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-3-[(2S)-oxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2S)-oxolan-2-yl]butanoic acid
PubChem CID791005
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3S)-3-[(2S)-oxolan-2-yl]butanoic acid
SMILESC[C@@H](CC(=O)O)[C@@H]1CCCO1
InChIInChI=1S/C8H14O3/c1-6(5-8(9)10)7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyBRDOSYLBBARPLO-BQBZGAKWSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxolan-2-yl)butanoic acid
CID 3727496
3-methylbutanoic acid;2-methyloxolane
CID 130176463
N-[1-(oxolan-2-yl)ethyl]cyclopropanecarboxamide
CID 17330465
4-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855940
1-(oxolan-2-yl)propane-1,2-diol
CID 142778097
(2R)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 124662505
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
2-[cyclopropyl-[1-(oxolan-2-yl)ethylcarbamoyl]amino]acetic acid
CID 54978439
3-[ethyl(oxolane-2-carbonyl)amino]butanoic acid
CID 62821547
2-[[2-[1-(oxolan-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 61198700

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-oxolan-2-yl]butanoic acid?
The IUPAC name of (3S)-3-[(2S)-oxolan-2-yl]butanoic acid (CID 791005) is (3S)-3-[(2S)-oxolan-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(2S)-oxolan-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(2S)-oxolan-2-yl]butanoic acid is C[C@@H](CC(=O)O)[C@@H]1CCCO1.
What is the InChIKey of (3S)-3-[(2S)-oxolan-2-yl]butanoic acid?
The InChIKey is BRDOSYLBBARPLO-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(5-8(9)10)7-3-2-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (3S)-3-[(2S)-oxolan-2-yl]butanoic acid?
(3S)-3-[(2S)-oxolan-2-yl]butanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-oxolan-2-yl]butanoic acid is sourced from PubChem (CID 791005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).