5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid

C12H19NO5 — CID 102688484

IUPAC5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
SMILESCC1CN(C(=O)C2CCC(C(=O)O)O2)CCCO1
InChIInChI=1S/C12H19NO5/c1-8-7-13(5-2-6-17-8)11(14)9-3-4-10(18-9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyCFDNJOVBQDNMEC-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.26
Rot. Bonds2

About 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid

5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid (PubChem CID 102688484) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
PubChem CID102688484
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
SMILESCC1CN(C(=O)C2CCC(C(=O)O)O2)CCCO1
InChIInChI=1S/C12H19NO5/c1-8-7-13(5-2-6-17-8)11(14)9-3-4-10(18-9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyCFDNJOVBQDNMEC-UHFFFAOYSA-N
XLogP0.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688295
(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
CID 81120994
(3S)-1-[(2S,5R)-5-methyloxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 124593337
5-(3,5-dimethylpiperidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102687444
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
CID 102945101
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-piperidin-3-yl]methanone
CID 81141316
(2R,5S)-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]oxolane-2-carboxylic acid
CID 107214293
5-(morpholine-4-carbonyl)oxolane-2-carboxylic acid
CID 102687423
azepan-1-yl-(5-methyloxolan-2-yl)methanone
CID 80949461
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid (CID 102688484) is 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid is CC1CN(C(=O)C2CCC(C(=O)O)O2)CCCO1.
What is the InChIKey of 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid?
The InChIKey is CFDNJOVBQDNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8-7-13(5-2-6-17-8)11(14)9-3-4-10(18-9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid?
5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).