2-[(1S)-1-carboxylatopropyl]benzoate

C11H10O4-2 — CID 7052967

IUPAC2-[(1S)-1-carboxylatopropyl]benzoate
SMILESCC[C@H](C(=O)[O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H12O4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m0/s1
InChIKeyLMBGUMXFFSTFDX-ZETCQYMHSA-L
MW206.20 g/mol
LogP-0.71
Rot. Bonds4

About 2-[(1S)-1-carboxylatopropyl]benzoate

2-[(1S)-1-carboxylatopropyl]benzoate (PubChem CID 7052967) has the molecular formula C11H10O4-2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-[(1S)-1-carboxylatopropyl]benzoate.

Molecular Properties

Compound Name2-[(1S)-1-carboxylatopropyl]benzoate
PubChem CID7052967
Molecular FormulaC11H10O4-2
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-[(1S)-1-carboxylatopropyl]benzoate
SMILESCC[C@H](C(=O)[O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C11H12O4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m0/s1
InChIKeyLMBGUMXFFSTFDX-ZETCQYMHSA-L
XLogP-0.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)butanoate
CID 22456439
2-(1-hydroxypentyl)benzoate
CID 23069675
Sodium 2-(alpha-hydroxypentyl)benzoate
CID 86602306
2-icosan-9-ylbenzoate
CID 23205653
copper bis(2-(1,2-diaminoethyl)benzoate)
CID 23344060
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
barium(2+);bis(2-ethylbenzoate)
CID 101299927
bis(2-ethylbenzoate);lead(2+)
CID 101297382
trimagnesium;phthalate
CID 142758668
nickel(2+);phthalate
CID 15798393
lead(2+) dihydride;phthalate
CID 155293254

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-carboxylatopropyl]benzoate?
The IUPAC name of 2-[(1S)-1-carboxylatopropyl]benzoate (CID 7052967) is 2-[(1S)-1-carboxylatopropyl]benzoate.
What is the SMILES notation for 2-[(1S)-1-carboxylatopropyl]benzoate?
The canonical SMILES for 2-[(1S)-1-carboxylatopropyl]benzoate is CC[C@H](C(=O)[O-])c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(1S)-1-carboxylatopropyl]benzoate?
The InChIKey is LMBGUMXFFSTFDX-ZETCQYMHSA-L. The full InChI is InChI=1S/C11H12O4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-carboxylatopropyl]benzoate?
2-[(1S)-1-carboxylatopropyl]benzoate has a molecular weight of 206.20 g/mol, XLogP of -0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-carboxylatopropyl]benzoate is sourced from PubChem (CID 7052967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).