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

C13H22N2O4 — CID 114085920

IUPAC(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-6-15(8-11(9)12(16)17)13(18)14-4-3-5-19-10(2)7-14/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10?,11-/m1/s1
InChIKeyPDLNXNYBORXFNS-GLYLRITDSA-N
MW270.33 g/mol
LogP0.87
Rot. Bonds1

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

(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 114085920) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID114085920
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CCCO1
InChIInChI=1S/C13H22N2O4/c1-9-6-15(8-11(9)12(16)17)13(18)14-4-3-5-19-10(2)7-14/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10?,11-/m1/s1
InChIKeyPDLNXNYBORXFNS-GLYLRITDSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(2-methyl-1,4-oxazepane-4-carbonyl)piperidine-3-carboxylic acid
CID 81120994
2-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383287
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55230911
1-(2-methylmorpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 43135712
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
5-(2-methyl-1,4-oxazepane-4-carbonyl)oxolane-2-carboxylic acid
CID 102688484
2-methyl-1-(2-methylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383557
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-pyrrolidin-1-ylmethanone
CID 103931869
(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98539048
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085861

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 114085920) is (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CCCO1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PDLNXNYBORXFNS-GLYLRITDSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9-6-15(8-11(9)12(16)17)13(18)14-4-3-5-19-10(2)7-14/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10?,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).