1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one

C15H28N2O2 — CID 124691768

IUPAC1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CC[C@@H]2CCCOC2)[C@@H]1CN
InChIInChI=1S/C15H28N2O2/c1-12-4-2-8-17(14(12)10-16)15(18)7-6-13-5-3-9-19-11-13/h12-14H,2-11,16H2,1H3/t12-,13+,14-/m1/s1
InChIKeyFSJVGQNNRVVCND-HZSPNIEDSA-N
MW268.40 g/mol
LogP1.78
Rot. Bonds4

About 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one (PubChem CID 124691768) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
PubChem CID124691768
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)CC[C@@H]2CCCOC2)[C@@H]1CN
InChIInChI=1S/C15H28N2O2/c1-12-4-2-8-17(14(12)10-16)15(18)7-6-13-5-3-9-19-11-13/h12-14H,2-11,16H2,1H3/t12-,13+,14-/m1/s1
InChIKeyFSJVGQNNRVVCND-HZSPNIEDSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one with MolForge

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124696237
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
(2S)-1-[3-[(3S)-oxan-3-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 124702759
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160741
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124696417
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124691824
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-cyclopentylmethanone
CID 95320415
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one (CID 124691768) is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one is C[C@@H]1CCCN(C(=O)CC[C@@H]2CCCOC2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The InChIKey is FSJVGQNNRVVCND-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12-4-2-8-17(14(12)10-16)15(18)7-6-13-5-3-9-19-11-13/h12-14H,2-11,16H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one has a molecular weight of 268.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one is sourced from PubChem (CID 124691768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).