2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid

C12H19NO4 — CID 64834867

IUPAC2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCCOCC1
InChIInChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-4-3-6-17-7-5-13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyLXBMRESIUFUJBU-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.59
Rot. Bonds2

About 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 64834867) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID64834867
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCCOCC1
InChIInChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-4-3-6-17-7-5-13/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyLXBMRESIUFUJBU-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
cis-(1R,3S)-2,2-dimethyl-3-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122066086
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
4-(1,4-oxazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63783007
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
(4-amino-2,2,3-trimethylcyclohexyl)-(1,4-oxazepan-4-yl)methanone
CID 102628805
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid (CID 64834867) is 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N1CCCOCC1.
What is the InChIKey of 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is LXBMRESIUFUJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2)8(9(12)11(15)16)10(14)13-4-3-6-17-7-5-13/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64834867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).