N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide

C9H16F2N2O — CID 129321999

IUPACN-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCC1)C(C)(F)F
InChIInChI=1S/C9H16F2N2O/c1-7(9(2,10)11)12-8(14)13-5-3-4-6-13/h7H,3-6H2,1-2H3,(H,12,14)/t7-/m0/s1
InChIKeyZTXKMVLVVQVQKA-ZETCQYMHSA-N
MW206.24 g/mol
LogP1.84
Rot. Bonds2

About N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide

N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 129321999) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide
PubChem CID129321999
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC NameN-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCC1)C(C)(F)F
InChIInChI=1S/C9H16F2N2O/c1-7(9(2,10)11)12-8(14)13-5-3-4-6-13/h7H,3-6H2,1-2H3,(H,12,14)/t7-/m0/s1
InChIKeyZTXKMVLVVQVQKA-ZETCQYMHSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide (CID 129321999) is N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide is C[C@H](NC(=O)N1CCCC1)C(C)(F)F.
What is the InChIKey of N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is ZTXKMVLVVQVQKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F2N2O/c1-7(9(2,10)11)12-8(14)13-5-3-4-6-13/h7H,3-6H2,1-2H3,(H,12,14)/t7-/m0/s1.
What are the key properties of N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide?
N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 206.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluorobutan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 129321999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).