(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

C16H29NO2 — CID 167523401

IUPAC(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CCC1
InChIInChI=1S/C16H29NO2/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyHGPFNLBNABHOKS-QWHCGFSZSA-N
MW267.41 g/mol
LogP3.23
Rot. Bonds4

About (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (PubChem CID 167523401) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
PubChem CID167523401
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CCC1
InChIInChI=1S/C16H29NO2/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyHGPFNLBNABHOKS-QWHCGFSZSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 174295698
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167523089
formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 167523103
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521966
1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 130871006
2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 170632504
1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 143524603
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522113
(3R)-3-methoxy-1-piperidin-1-ylbutan-1-one
CID 165388208
1-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-methoxyethanone
CID 131141980
N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522613

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (CID 167523401) is (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CCC1.
What is the InChIKey of (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The InChIKey is HGPFNLBNABHOKS-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-10-17(11-15(12,3)4)14(18)9-13(2)19-16(5)7-6-8-16/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one has a molecular weight of 267.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 167523401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).