methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride

C7H12ClNO2 — CID 155977928

IUPACmethyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C=C[C@@H](N)C1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)5-2-3-6(8)4-5;/h2-3,5-6H,4,8H2,1H3;1H/t5-,6-;/m1./s1
InChIKeySWYRZYIXFKDJEK-KGZKBUQUSA-N
MW177.63 g/mol
LogP0.48
Rot. Bonds1

About methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride

methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride (PubChem CID 155977928) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
PubChem CID155977928
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Namemethyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C=C[C@@H](N)C1.Cl
InChIInChI=1S/C7H11NO2.ClH/c1-10-7(9)5-2-3-6(8)4-5;/h2-3,5-6H,4,8H2,1H3;1H/t5-,6-;/m1./s1
InChIKeySWYRZYIXFKDJEK-KGZKBUQUSA-N
XLogP0.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride (CID 155977928) is methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride is COC(=O)[C@@H]1C=C[C@@H](N)C1.Cl.
What is the InChIKey of methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The InChIKey is SWYRZYIXFKDJEK-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c1-10-7(9)5-2-3-6(8)4-5;/h2-3,5-6H,4,8H2,1H3;1H/t5-,6-;/m1./s1.
What are the key properties of methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride is sourced from PubChem (CID 155977928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).