2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid

C12H20O4 — CID 86678537

IUPAC2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC
InChIInChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyLTEGXWZMDBXXLU-AEJSXWLSSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds5

About 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid

2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid (PubChem CID 86678537) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
PubChem CID86678537
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC
InChIInChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyLTEGXWZMDBXXLU-AEJSXWLSSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 161488616
ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate
CID 86678539
ethyl 4-(diethylaminosulfanylmethyl)-2-ethylcyclopentane-1-carboxylate
CID 129131241
ethyl 4-(diethylsulfinamoylmethyl)-2-ethylcyclopentane-1-carboxylate
CID 166968064
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2R)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 13039526
ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
CID 91664549
trans-ethyl (2S,4R)-4-(dibenzylamino)-2-ethylcyclopentane-1-carboxylate
CID 58010141
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid (CID 86678537) is 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid is CCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC.
What is the InChIKey of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The InChIKey is LTEGXWZMDBXXLU-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1.
What are the key properties of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid is sourced from PubChem (CID 86678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).