tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate

C20H31NO3 — CID 54038185

IUPACtert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate
SMILESCc1c(CC2CCCCC2)cc(C)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H31NO3/c1-14-11-17(12-16-9-7-6-8-10-16)15(2)19(23)21(14)13-18(22)24-20(3,4)5/h11,16H,6-10,12-13H2,1-5H3
InChIKeyNXPCXDUIERKKQQ-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate

tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate (PubChem CID 54038185) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate
PubChem CID54038185
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate
SMILESCc1c(CC2CCCCC2)cc(C)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H31NO3/c1-14-11-17(12-16-9-7-6-8-10-16)15(2)19(23)21(14)13-18(22)24-20(3,4)5/h11,16H,6-10,12-13H2,1-5H3
InChIKeyNXPCXDUIERKKQQ-UHFFFAOYSA-N
XLogP3.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate (CID 54038185) is tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate is Cc1c(CC2CCCCC2)cc(C)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate?
The InChIKey is NXPCXDUIERKKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14-11-17(12-16-9-7-6-8-10-16)15(2)19(23)21(14)13-18(22)24-20(3,4)5/h11,16H,6-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate?
tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate has a molecular weight of 333.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(cyclohexylmethyl)-3,6-dimethyl-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 54038185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).