trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

C5H7ClO3 — CID 130820482

IUPACtrans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]1(Cl)CO
InChIInChI=1S/C5H7ClO3/c6-5(2-7)1-3(5)4(8)9/h3,7H,1-2H2,(H,8,9)/t3-,5+/m0/s1
InChIKeyJOZGJTZFMVFGOF-WVZVXSGGSA-N
MW150.56 g/mol
LogP0.06
Rot. Bonds2

About trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 130820482) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID130820482
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Nametrans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]1(Cl)CO
InChIInChI=1S/C5H7ClO3/c6-5(2-7)1-3(5)4(8)9/h3,7H,1-2H2,(H,8,9)/t3-,5+/m0/s1
InChIKeyJOZGJTZFMVFGOF-WVZVXSGGSA-N
XLogP0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 124833197
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CID 139535592
3,3-dichlorocyclobutane-1-carboxylic acid
CID 53439787
(2R)-2-ethyl-2-methylcyclopropane-1-carboxylic acid
CID 134970541
4,4-diethylpyrrolidine-3-carboxylic acid
CID 63939611
cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
2,2-ditert-butylcyclopropane-1-carboxylic acid
CID 177269081
2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
CID 99811196
(1S)-2,2-dicyclopropylcyclopropane-1-carboxylic acid
CID 7333324
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
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carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 130820482) is trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@]1(Cl)CO.
What is the InChIKey of trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is JOZGJTZFMVFGOF-WVZVXSGGSA-N. The full InChI is InChI=1S/C5H7ClO3/c6-5(2-7)1-3(5)4(8)9/h3,7H,1-2H2,(H,8,9)/t3-,5+/m0/s1.
What are the key properties of trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 150.56 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-chloro-2-(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).