(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide

C9H16F2N2O2 — CID 169193233

IUPAC(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide
SMILESCN[C@H](CC(F)F)NC(=O)[C@H]1CCOC1
InChIInChI=1S/C9H16F2N2O2/c1-12-8(4-7(10)11)13-9(14)6-2-3-15-5-6/h6-8,12H,2-5H2,1H3,(H,13,14)/t6-,8-/m0/s1
InChIKeyNTPLGPQSZBSTGL-XPUUQOCRSA-N
MW222.23 g/mol
LogP0.34
Rot. Bonds5

About (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide

(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide (PubChem CID 169193233) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide
PubChem CID169193233
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide
SMILESCN[C@H](CC(F)F)NC(=O)[C@H]1CCOC1
InChIInChI=1S/C9H16F2N2O2/c1-12-8(4-7(10)11)13-9(14)6-2-3-15-5-6/h6-8,12H,2-5H2,1H3,(H,13,14)/t6-,8-/m0/s1
InChIKeyNTPLGPQSZBSTGL-XPUUQOCRSA-N
XLogP0.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 126987345
(3S)-N-[(3R)-1,1-difluoropentan-3-yl]oxolane-3-carboxamide
CID 169194180
N-(3-amino-2,2-difluoropropyl)oxolane-3-carboxamide
CID 114383749
N-(3-amino-2,2-difluoropropyl)oxolane-3-carboxamide;hydrochloride
CID 120408566
N-(3-amino-4,4-difluoro-3-methylbutyl)oxolane-3-carboxamide
CID 165448652
(3R)-N-[(3R)-1,1-difluoropentan-3-yl]oxolane-3-carboxamide
CID 169193475
N-[(3R)-1,1-difluoropentan-3-yl]oxolane-3-carboxamide
CID 169194367
(3R)-N-[(3R)-1,1-difluoropentan-3-yl]oxolane-3-carboxamide;molecular hydrogen
CID 169193474
N-[(3R)-1,1-difluoropentan-3-yl]oxolane-3-carboxamide;molecular hydrogen
CID 169194366
N-(4-amino-2-methylbutyl)oxolane-3-carboxamide
CID 66090198

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide (CID 169193233) is (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide is CN[C@H](CC(F)F)NC(=O)[C@H]1CCOC1.
What is the InChIKey of (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide?
The InChIKey is NTPLGPQSZBSTGL-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-12-8(4-7(10)11)13-9(14)6-2-3-15-5-6/h6-8,12H,2-5H2,1H3,(H,13,14)/t6-,8-/m0/s1.
What are the key properties of (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide?
(3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide has a molecular weight of 222.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-3,3-difluoro-1-(methylamino)propyl]oxolane-3-carboxamide is sourced from PubChem (CID 169193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).