cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride

C16H32Cl2N2O4 — CID 170996917

IUPACcis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1CCC[C@H](N)C1.COC(=O)[C@H]1CCC[C@@H](N)C1.Cl.Cl
InChIInChI=1S/2C8H15NO2.2ClH/c2*1-11-8(10)6-3-2-4-7(9)5-6;;/h2*6-7H,2-5,9H2,1H3;2*1H/t2*6-,7+;;/m10../s1
InChIKeyYRHFSZCQPHZZKQ-QRWSSXQPSA-N
MW387.35 g/mol
LogP2.20
Rot. Bonds2

About cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride

cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride (PubChem CID 170996917) has the molecular formula C16H32Cl2N2O4 and a molecular weight of 387.35 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
PubChem CID170996917
Molecular FormulaC16H32Cl2N2O4
Molecular Weight387.35 g/mol
Exact Mass386.17
IUPAC Namecis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1CCC[C@H](N)C1.COC(=O)[C@H]1CCC[C@@H](N)C1.Cl.Cl
InChIInChI=1S/2C8H15NO2.2ClH/c2*1-11-8(10)6-3-2-4-7(9)5-6;;/h2*6-7H,2-5,9H2,1H3;2*1H/t2*6-,7+;;/m10../s1
InChIKeyYRHFSZCQPHZZKQ-QRWSSXQPSA-N
XLogP2.20
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 83819230
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2-methoxyethyl 3-aminocyclohexane-1-carboxylate
CID 63043382
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride?
The IUPAC name of cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride (CID 170996917) is cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride.
What is the SMILES notation for cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride?
The canonical SMILES for cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride is COC(=O)[C@@H]1CCC[C@H](N)C1.COC(=O)[C@H]1CCC[C@@H](N)C1.Cl.Cl.
What is the InChIKey of cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride?
The InChIKey is YRHFSZCQPHZZKQ-QRWSSXQPSA-N. The full InChI is InChI=1S/2C8H15NO2.2ClH/c2*1-11-8(10)6-3-2-4-7(9)5-6;;/h2*6-7H,2-5,9H2,1H3;2*1H/t2*6-,7+;;/m10../s1.
What are the key properties of cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride?
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride has a molecular weight of 387.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 170996917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).