methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate

C18H31NO3 — CID 108731313

IUPACmethyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate
SMILESCCCCC1CCC(C(=O)N2CCCC(C(=O)OC)C2)CC1
InChIInChI=1S/C18H31NO3/c1-3-4-6-14-8-10-15(11-9-14)17(20)19-12-5-7-16(13-19)18(21)22-2/h14-16H,3-13H2,1-2H3
InChIKeyHMJMKEYDPFUVIR-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.39
Rot. Bonds5

About methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate

methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate (PubChem CID 108731313) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate
PubChem CID108731313
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namemethyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate
SMILESCCCCC1CCC(C(=O)N2CCCC(C(=O)OC)C2)CC1
InChIInChI=1S/C18H31NO3/c1-3-4-6-14-8-10-15(11-9-14)17(20)19-12-5-7-16(13-19)18(21)22-2/h14-16H,3-13H2,1-2H3
InChIKeyHMJMKEYDPFUVIR-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate (CID 108731313) is methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate is CCCCC1CCC(C(=O)N2CCCC(C(=O)OC)C2)CC1.
What is the InChIKey of methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate?
The InChIKey is HMJMKEYDPFUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-4-6-14-8-10-15(11-9-14)17(20)19-12-5-7-16(13-19)18(21)22-2/h14-16H,3-13H2,1-2H3.
What are the key properties of methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate?
methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-butylcyclohexanecarbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 108731313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).