methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate

C18H25NO2 — CID 105401936

IUPACmethyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCCCC1c1ccccc1
InChIInChI=1S/C18H25NO2/c1-21-17(20)18(19-13-14-10-11-14)12-6-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13H2,1H3
InChIKeyZBQJUTUREUSQKM-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.26
Rot. Bonds5

About methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate

methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate (PubChem CID 105401936) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
PubChem CID105401936
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC2CC2)CCCCC1c1ccccc1
InChIInChI=1S/C18H25NO2/c1-21-17(20)18(19-13-14-10-11-14)12-6-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13H2,1H3
InChIKeyZBQJUTUREUSQKM-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate (CID 105401936) is methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate is COC(=O)C1(NCC2CC2)CCCCC1c1ccccc1.
What is the InChIKey of methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate?
The InChIKey is ZBQJUTUREUSQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-21-17(20)18(19-13-14-10-11-14)12-6-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13H2,1H3.
What are the key properties of methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate?
methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylmethylamino)-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 105401936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).