(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid

C7H11ClO2 — CID 125452169

IUPAC(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)[C@@H]1[C@H](Cl)[C@@H]1C(=O)O
InChIInChI=1S/C7H11ClO2/c1-3(2)4-5(6(4)8)7(9)10/h3-6H,1-2H3,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyFVHUWEWQOLDPJJ-JKUQZMGJSA-N
MW162.62 g/mol
LogP1.58
Rot. Bonds2

About (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid

(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 125452169) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID125452169
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)[C@@H]1[C@H](Cl)[C@@H]1C(=O)O
InChIInChI=1S/C7H11ClO2/c1-3(2)4-5(6(4)8)7(9)10/h3-6H,1-2H3,(H,9,10)/t4-,5+,6-/m0/s1
InChIKeyFVHUWEWQOLDPJJ-JKUQZMGJSA-N
XLogP1.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S)-2-methoxy-3-propan-2-ylcyclopropane-1-carboxylic acid
CID 130765160
(2S,6R)-4-hydroxy-2,6-di(propan-2-yl)piperidine-3,5-dicarboxylic acid
CID 82667454
(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
CID 125452531
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
3,4-dihydroxy-6-methyl-5-propan-2-yloxane-2-carboxylic acid
CID 159983646
(1S,2S,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 7054177
cis-(1R,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 89365384
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
(1S,2R,4S,5R)-6-propan-2-ylcyclohexane-1,2,3,4,5-pentol
CID 171442655
1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one
CID 73294047
3-propan-2-yloxycarbonylcyclopropane-1,2-dicarboxylic acid
CID 175588676
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid (CID 125452169) is (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid is CC(C)[C@@H]1[C@H](Cl)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is FVHUWEWQOLDPJJ-JKUQZMGJSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3(2)4-5(6(4)8)7(9)10/h3-6H,1-2H3,(H,9,10)/t4-,5+,6-/m0/s1.
What are the key properties of (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 162.62 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-chloro-3-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 125452169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).