methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride

C21H33ClN2O5S — CID 162205290

IUPACmethyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccsc2)CCCCC1.Cl
InChIInChI=1S/C13H17NO3S.C8H15NO2.ClH/c1-17-12(16)13(6-3-2-4-7-13)14-11(15)10-5-8-18-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5,8-9H,2-4,6-7H2,1H3,(H,14,15);2-6,9H2,1H3;1H
InChIKeyBEXJTPCZGKXOMB-UHFFFAOYSA-N
MW461.02 g/mol
LogP3.60
Rot. Bonds4

About methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride

methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 162205290) has the molecular formula C21H33ClN2O5S and a molecular weight of 461.02 g/mol. Its IUPAC name is methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride
PubChem CID162205290
Molecular FormulaC21H33ClN2O5S
Molecular Weight461.02 g/mol
Exact Mass460.18
IUPAC Namemethyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccsc2)CCCCC1.Cl
InChIInChI=1S/C13H17NO3S.C8H15NO2.ClH/c1-17-12(16)13(6-3-2-4-7-13)14-11(15)10-5-8-18-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5,8-9H,2-4,6-7H2,1H3,(H,14,15);2-6,9H2,1H3;1H
InChIKeyBEXJTPCZGKXOMB-UHFFFAOYSA-N
XLogP3.60
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride (CID 162205290) is methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(N)CCCCC1.COC(=O)C1(NC(=O)c2ccsc2)CCCCC1.Cl.
What is the InChIKey of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is BEXJTPCZGKXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S.C8H15NO2.ClH/c1-17-12(16)13(6-3-2-4-7-13)14-11(15)10-5-8-18-9-10;1-11-7(10)8(9)5-3-2-4-6-8;/h5,8-9H,2-4,6-7H2,1H3,(H,14,15);2-6,9H2,1H3;1H.
What are the key properties of methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride?
methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 461.02 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-aminocyclohexane-1-carboxylate;methyl 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 162205290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).