(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one

C9H16F2N2O — CID 129499730

IUPAC(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C9H16F2N2O/c1-6(12)9(14)13-4-2-3-7(5-13)8(10)11/h6-8H,2-5,12H2,1H3/t6-,7-/m0/s1
InChIKeyTUVQUASXTSFLTB-BQBZGAKWSA-N
MW206.24 g/mol
LogP0.84
Rot. Bonds2

About (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 129499730) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID129499730
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C9H16F2N2O/c1-6(12)9(14)13-4-2-3-7(5-13)8(10)11/h6-8H,2-5,12H2,1H3/t6-,7-/m0/s1
InChIKeyTUVQUASXTSFLTB-BQBZGAKWSA-N
XLogP0.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497963
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)piperidin-1-yl]propan-1-one
CID 129497960
(2S)-2-amino-1-[(3R)-3-fluoropiperidin-1-yl]propan-1-one
CID 129493259
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
2-amino-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130694728
2-amino-1-(3-chloropiperidin-1-yl)propan-1-one
CID 77143696
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
(2R)-2-amino-1-[(3R)-3-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 129495721
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771
N-[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]acetamide
CID 66567589
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129497185
2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43590427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one (CID 129499730) is (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC[C@H](C(F)F)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is TUVQUASXTSFLTB-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16F2N2O/c1-6(12)9(14)13-4-2-3-7(5-13)8(10)11/h6-8H,2-5,12H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 206.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 129499730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).