(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one

C16H22F2N2O2 — CID 164604922

IUPAC(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-12(22-11-13-5-3-2-4-6-13)14(19)15(21)20-9-7-16(17,18)8-10-20/h2-6,12,14H,7-11,19H2,1H3/t12-,14+/m1/s1
InChIKeyPJQDHPRZUMXEDX-OCCSQVGLSA-N
MW312.36 g/mol
LogP2.18
Rot. Bonds5

About (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one

(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one (PubChem CID 164604922) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one
PubChem CID164604922
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C16H22F2N2O2/c1-12(22-11-13-5-3-2-4-6-13)14(19)15(21)20-9-7-16(17,18)8-10-20/h2-6,12,14H,7-11,19H2,1H3/t12-,14+/m1/s1
InChIKeyPJQDHPRZUMXEDX-OCCSQVGLSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
3-amino-2-phenylmethoxyoct-7-en-4-one
CID 165464919
9-[(2S)-2-phenylmethoxypropanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-one
CID 166260053

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one?
The IUPAC name of (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one (CID 164604922) is (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one?
The canonical SMILES for (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one is C[C@@H](OCc1ccccc1)[C@H](N)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one?
The InChIKey is PJQDHPRZUMXEDX-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-12(22-11-13-5-3-2-4-6-13)14(19)15(21)20-9-7-16(17,18)8-10-20/h2-6,12,14H,7-11,19H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one?
(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one has a molecular weight of 312.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one is sourced from PubChem (CID 164604922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).