2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid

C13H22N2O4 — CID 79383287

IUPAC2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC(C(=O)O)C2C)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-8-14(5-3-7-19-9)13(18)15-6-4-11(10(15)2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyCRVXZTBYKPNJCL-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.01
Rot. Bonds1

About 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 79383287) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID79383287
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCC(C(=O)O)C2C)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-8-14(5-3-7-19-9)13(18)15-6-4-11(10(15)2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeyCRVXZTBYKPNJCL-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(2-methylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383557
2-methyl-1-(3-methylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383271
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
CID 81120994
1-(3,3-dimethylpiperidine-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79382487
1-(5-ethyl-2-methylmorpholine-4-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79382717
2-methyl-1-(4-methylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363721
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
CID 102688484
cis-(1R,3S)-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114172994
2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383102
1-(3-methoxy-4-methylpiperidine-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 102962516

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 79383287) is 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)N2CCC(C(=O)O)C2C)CCCO1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CRVXZTBYKPNJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-8-14(5-3-7-19-9)13(18)15-6-4-11(10(15)2)12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).