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

C8H14F2N2O — CID 129494357

IUPAC(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@@H](C(F)F)C1
InChIInChI=1S/C8H14F2N2O/c1-5(11)8(13)12-3-2-6(4-12)7(9)10/h5-7H,2-4,11H2,1H3/t5-,6+/m0/s1
InChIKeyBSUZERDIFQOUQW-NTSWFWBYSA-N
MW192.21 g/mol
LogP0.45
Rot. Bonds2

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

(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129494357) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129494357
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@@H](C(F)F)C1
InChIInChI=1S/C8H14F2N2O/c1-5(11)8(13)12-3-2-6(4-12)7(9)10/h5-7H,2-4,11H2,1H3/t5-,6+/m0/s1
InChIKeyBSUZERDIFQOUQW-NTSWFWBYSA-N
XLogP0.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 129494357) is (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CC[C@@H](C(F)F)C1.
What is the InChIKey of (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BSUZERDIFQOUQW-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H14F2N2O/c1-5(11)8(13)12-3-2-6(4-12)7(9)10/h5-7H,2-4,11H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 192.21 g/mol, XLogP of 0.45, 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-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129494357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).