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

C18H25F2NO3 — CID 52539512

IUPAC(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
SMILESCC(C)[C@H](OC[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2NO3/c1-11(2)17(24-10-14-5-4-8-23-14)18(22)21-12(3)13-6-7-15(19)16(20)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,14-,17-/m0/s1
InChIKeyIPPGUBHZAIIRPM-JDFRZJQESA-N
MW341.40 g/mol
LogP3.36
Rot. Bonds7

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

(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide (PubChem CID 52539512) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
PubChem CID52539512
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide
SMILESCC(C)[C@H](OC[C@@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2NO3/c1-11(2)17(24-10-14-5-4-8-23-14)18(22)21-12(3)13-6-7-15(19)16(20)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,14-,17-/m0/s1
InChIKeyIPPGUBHZAIIRPM-JDFRZJQESA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95325759
(2S)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[[(2S)-oxan-2-yl]methoxy]propanamide
CID 95325731
1-(3,4-difluorophenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798954
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(oxolan-2-yl)propanamide
CID 71856408
1-(3,4-difluorophenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 82316272
(2S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methoxy]propanamide
CID 98762105
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-2-(oxolan-2-ylmethoxy)butanamide
CID 47082554
(2R)-N-(4-amino-3,5-dichlorophenyl)-3-methyl-2-[[(2R)-oxolan-2-yl]methoxy]butanamide
CID 52536429
(2R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 124835398
1-[3-fluoro-4-(oxolan-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43285091
1-(3,4-difluorophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983538
N-(4-fluorophenoxy)-2-(oxolan-2-ylmethoxy)propanamide
CID 126834949

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide (CID 52539512) is (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide is CC(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-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide?
The InChIKey is IPPGUBHZAIIRPM-JDFRZJQESA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-11(2)17(24-10-14-5-4-8-23-14)18(22)21-12(3)13-6-7-15(19)16(20)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,21,22)/t12-,14-,17-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide?
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide has a molecular weight of 341.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butanamide is sourced from PubChem (CID 52539512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).