(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide

C16H21F2NO3 — CID 95325759

IUPAC(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
SMILESC[C@H](OC[C@@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-16(20)11(2)22-9-13-4-3-7-21-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20)/t10-,11+,13+/m1/s1
InChIKeyQLANUQCWEUPLFH-MDZLAQPJSA-N
MW313.34 g/mol
LogP2.73
Rot. Bonds6

About (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide

(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide (PubChem CID 95325759) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
PubChem CID95325759
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
SMILESC[C@H](OC[C@@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-16(20)11(2)22-9-13-4-3-7-21-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20)/t10-,11+,13+/m1/s1
InChIKeyQLANUQCWEUPLFH-MDZLAQPJSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95325731
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
CID 52539512
(2R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 124835398
(2S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methoxy]propanamide
CID 98762105
1-(3,4-difluorophenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798954
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 100905654
(2S)-2-[[(2S)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95153393
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]propanamide
CID 100842096
(2R)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95286084
N-(4-fluorophenoxy)-2-(oxolan-2-ylmethoxy)propanamide
CID 126834949
N-(5-amino-2-fluorophenyl)-2-(oxan-2-ylmethoxy)propanamide
CID 18070263
4-fluoro-N'-[2-(oxolan-2-ylmethoxy)propanoyl]benzohydrazide
CID 47080643

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide (CID 95325759) is (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide is C[C@H](OC[C@@H]1CCCO1)C(=O)N[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide?
The InChIKey is QLANUQCWEUPLFH-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-16(20)11(2)22-9-13-4-3-7-21-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20)/t10-,11+,13+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide?
(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide has a molecular weight of 313.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide is sourced from PubChem (CID 95325759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).