(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C14H27NO2 — CID 99592393

IUPAC(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H](C)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C14H27NO2/c1-11(2)7-9-17-13(4)14(16)15-8-5-6-12(3)10-15/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyQRGJPVQBQIJIBQ-STQMWFEESA-N
MW241.37 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 99592393) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID99592393
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCC(C)CCO[C@@H](C)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C14H27NO2/c1-11(2)7-9-17-13(4)14(16)15-8-5-6-12(3)10-15/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyQRGJPVQBQIJIBQ-STQMWFEESA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578968
(2S)-1-[2-(3-methylbutoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365990
(2R)-1-[2-(3-methylbutoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371802
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
2-amino-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130694728
1-[2-(2-ethoxyethoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167924
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
1-(3-methylpiperidin-1-yl)-2-sulfanylbutan-1-one
CID 126990175
5-amino-2-methyl-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 104683408
N-cyclopropyl-3-methyl-N-(2-methylpropyl)piperidine-1-carboxamide
CID 116654963
2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 86851050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 99592393) is (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is CC(C)CCO[C@@H](C)C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is QRGJPVQBQIJIBQ-STQMWFEESA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)7-9-17-13(4)14(16)15-8-5-6-12(3)10-15/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
(2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 241.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbutoxy)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99592393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).