(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C16H16F2N2O4 — CID 98449581

IUPAC(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESN#C[C@H](C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O4/c17-16(18)24-13-6-2-1-5-11(13)14(21)12(8-19)15(22)20-9-10-4-3-7-23-10/h1-2,5-6,10,12,16H,3-4,7,9H2,(H,20,22)/t10-,12+/m1/s1
InChIKeyIPQDAWOHHLQUSB-PWSUYJOCSA-N
MW338.31 g/mol
LogP1.91
Rot. Bonds7

About (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 98449581) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID98449581
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESN#C[C@H](C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O4/c17-16(18)24-13-6-2-1-5-11(13)14(21)12(8-19)15(22)20-9-10-4-3-7-23-10/h1-2,5-6,10,12,16H,3-4,7,9H2,(H,20,22)/t10-,12+/m1/s1
InChIKeyIPQDAWOHHLQUSB-PWSUYJOCSA-N
XLogP1.91
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(difluoromethoxy)benzoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013865
(2R)-2-cyano-3-(4-fluoro-1-benzothiophen-2-yl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 98449584
3-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95598545
(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
2-(difluoromethoxy)-N-(morpholin-2-ylmethyl)benzamide
CID 43602974
1-[2-(difluoromethoxy)-5-nitrophenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94156226
(2S)-2-(2,3-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42561363
2-(2,3-dichlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17249245
2-naphthalen-1-yloxy-N-(oxolan-2-ylmethyl)butanamide
CID 43907567
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 98449581) is (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide is N#C[C@H](C(=O)NC[C@H]1CCCO1)C(=O)c1ccccc1OC(F)F.
What is the InChIKey of (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is IPQDAWOHHLQUSB-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-16(18)24-13-6-2-1-5-11(13)14(21)12(8-19)15(22)20-9-10-4-3-7-23-10/h1-2,5-6,10,12,16H,3-4,7,9H2,(H,20,22)/t10-,12+/m1/s1.
What are the key properties of (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 338.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 98449581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).