cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride

C13H17ClINO2 — CID 118877263

IUPACcis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(N)CC[C@@H](c2ccc(I)cc2)C1.Cl
InChIInChI=1S/C13H16INO2.ClH/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;/h2-5,10H,6-8,15H2,1H3;1H/t10-,13-;/m1./s1
InChIKeyBOTUXEWEURNSCL-HTMVYDOJSA-N
MW381.64 g/mol
LogP2.85
Rot. Bonds2

About cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride

cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 118877263) has the molecular formula C13H17ClINO2 and a molecular weight of 381.64 g/mol. Its IUPAC name is cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID118877263
Molecular FormulaC13H17ClINO2
Molecular Weight381.64 g/mol
Exact Mass381.00
IUPAC Namecis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(N)CC[C@@H](c2ccc(I)cc2)C1.Cl
InChIInChI=1S/C13H16INO2.ClH/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;/h2-5,10H,6-8,15H2,1H3;1H/t10-,13-;/m1./s1
InChIKeyBOTUXEWEURNSCL-HTMVYDOJSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride (CID 118877263) is cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride is COC(=O)[C@@]1(N)CC[C@@H](c2ccc(I)cc2)C1.Cl.
What is the InChIKey of cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is BOTUXEWEURNSCL-HTMVYDOJSA-N. The full InChI is InChI=1S/C13H16INO2.ClH/c1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;/h2-5,10H,6-8,15H2,1H3;1H/t10-,13-;/m1./s1.
What are the key properties of cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride?
cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 381.64 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3R)-1-amino-3-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 118877263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).