1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one

C17H26N2O2 — CID 122152309

IUPAC1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccccc1[C@H]1[C@@H](N)CCCN1C(=O)CC(C)C
InChIInChI=1S/C17H26N2O2/c1-12(2)11-16(20)19-10-6-8-14(18)17(19)13-7-4-5-9-15(13)21-3/h4-5,7,9,12,14,17H,6,8,10-11,18H2,1-3H3/t14-,17-/m0/s1
InChIKeySPUYJLUTPKPRQT-YOEHRIQHSA-N
MW290.41 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one

1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 122152309) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID122152309
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccccc1[C@H]1[C@@H](N)CCCN1C(=O)CC(C)C
InChIInChI=1S/C17H26N2O2/c1-12(2)11-16(20)19-10-6-8-14(18)17(19)13-7-4-5-9-15(13)21-3/h4-5,7,9,12,14,17H,6,8,10-11,18H2,1-3H3/t14-,17-/m0/s1
InChIKeySPUYJLUTPKPRQT-YOEHRIQHSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
1-[(2S,3R)-3-amino-2-(2-fluorophenyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595508
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 110293139
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
(3R)-3-(2-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95329051
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one (CID 122152309) is 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one is COc1ccccc1[C@H]1[C@@H](N)CCCN1C(=O)CC(C)C.
What is the InChIKey of 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SPUYJLUTPKPRQT-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)11-16(20)19-10-6-8-14(18)17(19)13-7-4-5-9-15(13)21-3/h4-5,7,9,12,14,17H,6,8,10-11,18H2,1-3H3/t14-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one?
1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-amino-2-(2-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 122152309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).