cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate

C9H17INO2- — CID 153277175

IUPACcis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C[I-]N)C1
InChIInChI=1S/C9H17INO2/c1-13-9(12)8-4-2-3-7(5-8)6-10-11/h7-8H,2-6,11H2,1H3/q-1/t7-,8+/m1/s1
InChIKeyBVQSASCWIAPVLK-SFYZADRCSA-N
MW298.14 g/mol
LogP-2.07
Rot. Bonds3

About cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate (PubChem CID 153277175) has the molecular formula C9H17INO2- and a molecular weight of 298.14 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
PubChem CID153277175
Molecular FormulaC9H17INO2-
Molecular Weight298.14 g/mol
Exact Mass298.03
IUPAC Namecis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C[I-]N)C1
InChIInChI=1S/C9H17INO2/c1-13-9(12)8-4-2-3-7(5-8)6-10-11/h7-8H,2-6,11H2,1H3/q-1/t7-,8+/m1/s1
InChIKeyBVQSASCWIAPVLK-SFYZADRCSA-N
XLogP-2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
CID 22845087
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate (CID 153277175) is cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C[I-]N)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate?
The InChIKey is BVQSASCWIAPVLK-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17INO2/c1-13-9(12)8-4-2-3-7(5-8)6-10-11/h7-8H,2-6,11H2,1H3/q-1/t7-,8+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate has a molecular weight of 298.14 g/mol, XLogP of -2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 153277175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).