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

C15H27NO3S — CID 79634851

IUPACmethyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOCCCSC1CCCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C15H27NO3S/c1-18-9-4-10-20-13-5-3-8-15(11-13,14(17)19-2)16-12-6-7-12/h12-13,16H,3-11H2,1-2H3
InChIKeyKPXLJFJENZOWBR-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.36
Rot. Bonds8

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

methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79634851) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79634851
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Namemethyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOCCCSC1CCCC(NC2CC2)(C(=O)OC)C1
InChIInChI=1S/C15H27NO3S/c1-18-9-4-10-20-13-5-3-8-15(11-13,14(17)19-2)16-12-6-7-12/h12-13,16H,3-11H2,1-2H3
InChIKeyKPXLJFJENZOWBR-UHFFFAOYSA-N
XLogP2.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.36
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

1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxamide
CID 79635892
methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634347
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
methyl 3-cyclopentylsulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79653491
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
methyl 1-(ethylamino)-3-(2-methoxyethylsulfanyl)cyclopentane-1-carboxylate
CID 79653590
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)cyclopentane-1-carboxylate
CID 106495655
[3-(3-methoxypropylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 79640677
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
3-butylsulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxamide
CID 79653743
methyl 1-(cyclopropylamino)-3-[1-methoxypropan-2-yl(methyl)amino]cyclohexane-1-carboxylate
CID 79626176

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate (CID 79634851) is methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate is COCCCSC1CCCC(NC2CC2)(C(=O)OC)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is KPXLJFJENZOWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-18-9-4-10-20-13-5-3-8-15(11-13,14(17)19-2)16-12-6-7-12/h12-13,16H,3-11H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 301.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).