2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one

C16H29NO2 — CID 103033774

IUPAC2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESCOC(C)(C)CCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C16H29NO2/c1-16(2,19-3)10-12-17-11-6-8-14(17)13-7-4-5-9-15(13)18/h13-14H,4-12H2,1-3H3
InChIKeyZTJFHQUJEFMVTI-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 103033774) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID103033774
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESCOC(C)(C)CCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C16H29NO2/c1-16(2,19-3)10-12-17-11-6-8-14(17)13-7-4-5-9-15(13)18/h13-14H,4-12H2,1-3H3
InChIKeyZTJFHQUJEFMVTI-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 103033774) is 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one is COC(C)(C)CCN1CCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is ZTJFHQUJEFMVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-16(2,19-3)10-12-17-11-6-8-14(17)13-7-4-5-9-15(13)18/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 267.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 103033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).