[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate

C17H31NO2 — CID 142844206

IUPAC[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate
SMILESCCC(C)[C@@H]1CCC(C)CC1OC(=O)N1CCCCC1
InChIInChI=1S/C17H31NO2/c1-4-14(3)15-9-8-13(2)12-16(15)20-17(19)18-10-6-5-7-11-18/h13-16H,4-12H2,1-3H3/t13?,14?,15-,16?/m0/s1
InChIKeyVPULXWBTZGVPIN-UFFJXHMVSA-N
MW281.44 g/mol
LogP4.46
Rot. Bonds3

About [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate

[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate (PubChem CID 142844206) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate
PubChem CID142844206
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate
SMILESCCC(C)[C@@H]1CCC(C)CC1OC(=O)N1CCCCC1
InChIInChI=1S/C17H31NO2/c1-4-14(3)15-9-8-13(2)12-16(15)20-17(19)18-10-6-5-7-11-18/h13-16H,4-12H2,1-3H3/t13?,14?,15-,16?/m0/s1
InChIKeyVPULXWBTZGVPIN-UFFJXHMVSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate (CID 142844206) is [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate is CCC(C)[C@@H]1CCC(C)CC1OC(=O)N1CCCCC1.
What is the InChIKey of [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate?
The InChIKey is VPULXWBTZGVPIN-UFFJXHMVSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-14(3)15-9-8-13(2)12-16(15)20-17(19)18-10-6-5-7-11-18/h13-16H,4-12H2,1-3H3/t13?,14?,15-,16?/m0/s1.
What are the key properties of [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate?
[(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butan-2-yl-5-methylcyclohexyl] piperidine-1-carboxylate is sourced from PubChem (CID 142844206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).