2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone

C17H31NO2 — CID 158212840

IUPAC2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone
SMILESCOC[C@@H]1CCCN1CC(=O)C1CCC(C(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-13(2)14-6-8-15(9-7-14)17(19)11-18-10-4-5-16(18)12-20-3/h13-16H,4-12H2,1-3H3/t14?,15?,16-/m0/s1
InChIKeyGCGZUVZZCARXSB-GPANFISMSA-N
MW281.44 g/mol
LogP3.13
Rot. Bonds6

About 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone

2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone (PubChem CID 158212840) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone
PubChem CID158212840
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone
SMILESCOC[C@@H]1CCCN1CC(=O)C1CCC(C(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-13(2)14-6-8-15(9-7-14)17(19)11-18-10-4-5-16(18)12-20-3/h13-16H,4-12H2,1-3H3/t14?,15?,16-/m0/s1
InChIKeyGCGZUVZZCARXSB-GPANFISMSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone?
The IUPAC name of 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone (CID 158212840) is 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone?
The canonical SMILES for 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone is COC[C@@H]1CCCN1CC(=O)C1CCC(C(C)C)CC1.
What is the InChIKey of 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone?
The InChIKey is GCGZUVZZCARXSB-GPANFISMSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)14-6-8-15(9-7-14)17(19)11-18-10-4-5-16(18)12-20-3/h13-16H,4-12H2,1-3H3/t14?,15?,16-/m0/s1.
What are the key properties of 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone?
2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone has a molecular weight of 281.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(4-propan-2-ylcyclohexyl)ethanone is sourced from PubChem (CID 158212840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).