3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid

C12H22N2O4 — CID 62967808

IUPAC3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(10(15)16)13-11(17)14-5-4-7-18-8-6-14/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWONNBRBYGWZLRS-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds2

About 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid

3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid (PubChem CID 62967808) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
PubChem CID62967808
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(10(15)16)13-11(17)14-5-4-7-18-8-6-14/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWONNBRBYGWZLRS-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
2-(8-azaspiro[4.5]decane-8-carbonylamino)-3,3-dimethylbutanoic acid
CID 63162376
3-methyl-2-(morpholine-4-carbonylamino)-3-phenylbutanoic acid
CID 14213088
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
(2R)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353177
(2S)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61202575
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 62931543

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid (CID 62967808) is 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid?
The InChIKey is WONNBRBYGWZLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)9(10(15)16)13-11(17)14-5-4-7-18-8-6-14/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid?
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 62967808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).