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

C10H12ClNO2 — CID 140688673

IUPAC4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13;/h1-4,8-9H,5,11H2,(H,12,13);1H/t8-,9+;/m0./s1
InChIKeyDZYLYBQSWFUBND-OULXEKPRSA-N
MW213.66 g/mol
LogP1.62
Rot. Bonds2

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

4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride (PubChem CID 140688673) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
PubChem CID140688673
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13;/h1-4,8-9H,5,11H2,(H,12,13);1H/t8-,9+;/m0./s1
InChIKeyDZYLYBQSWFUBND-OULXEKPRSA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
cis-(1R,2R)-2-phenylcyclopropan-1-amine;cis-(1S,2S)-2-phenylcyclopropan-1-amine;dihydrochloride
CID 76967138
CID 75994277
CID 75994277
3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
CID 140688632
terephthalic acid
CID 160582437
2-(4-tert-butylphenyl)cyclopropan-1-amine
CID 43810325
4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
CID 155223310
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
CID 129012193
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
2-(4-bromophenyl)cyclopropan-1-amine
CID 21190524

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride (CID 140688673) is 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride is Cl.N[C@@H]1C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride?
The InChIKey is DZYLYBQSWFUBND-OULXEKPRSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c11-9-5-8(9)6-1-3-7(4-2-6)10(12)13;/h1-4,8-9H,5,11H2,(H,12,13);1H/t8-,9+;/m0./s1.
What are the key properties of 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride?
4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 140688673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).