1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride

C7H13Cl2NO3 — CID 73424917

IUPAC1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CC(CO)(CCl)C1
InChIInChI=1S/C7H12ClNO3.ClH/c8-3-6(4-10)1-7(9,2-6)5(11)12;/h10H,1-4,9H2,(H,11,12);1H
InChIKeyFRNRVRWZMCCFQV-UHFFFAOYSA-N
MW230.09 g/mol
LogP0.20
Rot. Bonds3

About 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride

1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 73424917) has the molecular formula C7H13Cl2NO3 and a molecular weight of 230.09 g/mol. Its IUPAC name is 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
PubChem CID73424917
Molecular FormulaC7H13Cl2NO3
Molecular Weight230.09 g/mol
Exact Mass229.03
IUPAC Name1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CC(CO)(CCl)C1
InChIInChI=1S/C7H12ClNO3.ClH/c8-3-6(4-10)1-7(9,2-6)5(11)12;/h10H,1-4,9H2,(H,11,12);1H
InChIKeyFRNRVRWZMCCFQV-UHFFFAOYSA-N
XLogP0.20
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride (CID 73424917) is 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CC(CO)(CCl)C1.
What is the InChIKey of 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride?
The InChIKey is FRNRVRWZMCCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3.ClH/c8-3-6(4-10)1-7(9,2-6)5(11)12;/h10H,1-4,9H2,(H,11,12);1H.
What are the key properties of 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride?
1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 230.09 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(chloromethyl)-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 73424917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).