methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate

C12H23NO3S — CID 79634347

IUPACmethyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOCCCSC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C12H23NO3S/c1-15-7-4-8-17-10-5-3-6-12(13,9-10)11(14)16-2/h10H,3-9,13H2,1-2H3
InChIKeyCZWKOYRZUZGQLW-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.57
Rot. Bonds6

About methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate

methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79634347) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79634347
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOCCCSC1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C12H23NO3S/c1-15-7-4-8-17-10-5-3-6-12(13,9-10)11(14)16-2/h10H,3-9,13H2,1-2H3
InChIKeyCZWKOYRZUZGQLW-UHFFFAOYSA-N
XLogP1.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634851
1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxamide
CID 79635892
methyl 1-amino-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756279
[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 79640677
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
1-amino-3-ethylsulfanylcyclohexane-1-carboxamide
CID 79638267
methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
CID 79628021
methyl 1-(ethylamino)-3-(2-methoxyethylsulfanyl)cyclopentane-1-carboxylate
CID 79653590
methyl 1-amino-3-(2-cyclopropylethoxy)cyclohexane-1-carboxylate
CID 106204408

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate (CID 79634347) is methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate is COCCCSC1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is CZWKOYRZUZGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-15-7-4-8-17-10-5-3-6-12(13,9-10)11(14)16-2/h10H,3-9,13H2,1-2H3.
What are the key properties of methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).