4-[(1S,2S)-2-aminocyclopropyl]benzoic acid

C10H11NO2 — CID 124506637

IUPAC4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
SMILESN[C@H]1C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO2/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyACXSAGHMQKTZJD-IUCAKERBSA-N
MW177.20 g/mol
LogP1.20
Rot. Bonds2

About 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid

4-[(1S,2S)-2-aminocyclopropyl]benzoic acid (PubChem CID 124506637) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
PubChem CID124506637
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
SMILESN[C@H]1C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO2/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyACXSAGHMQKTZJD-IUCAKERBSA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
CID 140688673
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
CID 140688632
terephthalic acid
CID 160582437
cis-(1R,2R)-2-phenylcyclopropan-1-amine;cis-(1S,2S)-2-phenylcyclopropan-1-amine;dihydrochloride
CID 76967138
2-(4-tert-butylphenyl)cyclopropan-1-amine
CID 43810325
4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
CID 155223310
2-(4-bromophenyl)cyclopropan-1-amine
CID 21190524
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
CID 75994277
CID 75994277
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid?
The IUPAC name of 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid (CID 124506637) is 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid?
The canonical SMILES for 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid is N[C@H]1C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid?
The InChIKey is ACXSAGHMQKTZJD-IUCAKERBSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid?
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-aminocyclopropyl]benzoic acid is sourced from PubChem (CID 124506637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).