4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid

C11H18F2N2O4 — CID 76558764

IUPAC4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
SMILESCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-11(12,13)7-8(9(16)17)14-10(18)15-3-2-5-19-6-4-15/h8H,2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyDFRYIOOEKVSDKF-UHFFFAOYSA-N
MW280.27 g/mol
LogP0.92
Rot. Bonds4

About 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid

4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid (PubChem CID 76558764) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
PubChem CID76558764
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
SMILESCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C11H18F2N2O4/c1-11(12,13)7-8(9(16)17)14-10(18)15-3-2-5-19-6-4-15/h8H,2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyDFRYIOOEKVSDKF-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
N-[(2S)-1-[cyano(methyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-1,4-oxazepane-4-carboxamide
CID 91075977
methyl 4,4-dimethyl-2-(morpholine-4-carbonylamino)pentanoate
CID 69416705
3,3,3-trifluoro-2-methyl-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 79801375
N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
CID 91407625

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The IUPAC name of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid (CID 76558764) is 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The canonical SMILES for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid is CC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The InChIKey is DFRYIOOEKVSDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c1-11(12,13)7-8(9(16)17)14-10(18)15-3-2-5-19-6-4-15/h8H,2-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid has a molecular weight of 280.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 76558764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).