4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

C18H33NO2 — CID 62612745

IUPAC4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCCC2CCCO)C1
InChIInChI=1S/C18H33NO2/c1-18(2,3)15-8-9-17(21)14(12-15)13-19-10-4-6-16(19)7-5-11-20/h14-16,20H,4-13H2,1-3H3
InChIKeyVSMDOLSWKBVIEJ-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.25
Rot. Bonds5

About 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (PubChem CID 62612745) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
PubChem CID62612745
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN2CCCC2CCCO)C1
InChIInChI=1S/C18H33NO2/c1-18(2,3)15-8-9-17(21)14(12-15)13-19-10-4-6-16(19)7-5-11-20/h14-16,20H,4-13H2,1-3H3
InChIKeyVSMDOLSWKBVIEJ-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 62612572
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2,2-dimethylpropanal
CID 62478854
2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]cyclohexan-1-one
CID 62616856
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-tert-butylcyclohexan-1-one
CID 79933623
3-(1-ethylpyrrolidin-2-yl)propan-1-ol
CID 62467784
4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
CID 62612022
3-(5-tert-butyl-2-methylidenecyclohexyl)propan-1-ol
CID 162758423
6-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-2,2-dimethylcyclohexan-1-ol
CID 79848433
4-tert-butyl-2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 63165754
2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 62615106
4-tert-butyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]cyclohexan-1-one
CID 62972438

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (CID 62612745) is 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CN2CCCC2CCCO)C1.
What is the InChIKey of 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The InChIKey is VSMDOLSWKBVIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-18(2,3)15-8-9-17(21)14(12-15)13-19-10-4-6-16(19)7-5-11-20/h14-16,20H,4-13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 62612745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).