4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

C15H27NO2 — CID 112628882

IUPAC4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCC(C(C)O)C2)C1
InChIInChI=1S/C15H27NO2/c1-3-12-4-5-15(18)14(8-12)10-16-7-6-13(9-16)11(2)17/h11-14,17H,3-10H2,1-2H3
InChIKeyZPFWFVYUFJYMTO-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.08
Rot. Bonds4

About 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one

4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (PubChem CID 112628882) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
PubChem CID112628882
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCC(C(C)O)C2)C1
InChIInChI=1S/C15H27NO2/c1-3-12-4-5-15(18)14(8-12)10-16-7-6-13(9-16)11(2)17/h11-14,17H,3-10H2,1-2H3
InChIKeyZPFWFVYUFJYMTO-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-[(4-propan-2-ylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 103502496
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 106837717
2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 113418795
2-(azetidin-1-ylmethyl)-4-ethylcyclohexan-1-one
CID 130548344
4-ethyl-2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 102966876
4-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]cyclohexan-1-one
CID 113418812
2-(3-azaspiro[5.5]undecan-3-ylmethyl)-4-ethylcyclohexan-1-one
CID 63484106
2-(cyclopropylmethyl)-4-ethylcyclohexan-1-one
CID 79417674
1-[1-[(3-methylcyclohexyl)methyl]pyrrolidin-3-yl]ethanol
CID 110019671
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 62613397
2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-4-propylcyclohexan-1-one
CID 107228824
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-ethylcyclohexan-1-one
CID 62613379

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one (CID 112628882) is 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is CCC1CCC(=O)C(CN2CCC(C(C)O)C2)C1.
What is the InChIKey of 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
The InChIKey is ZPFWFVYUFJYMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-12-4-5-15(18)14(8-12)10-16-7-6-13(9-16)11(2)17/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one?
4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 112628882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).