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

C12H20N2O4 — CID 63148214

IUPAC3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CCCOCC2)C1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16)3-5-14(9-12)11(17)13-4-2-7-18-8-6-13/h2-9H2,1H3,(H,15,16)
InChIKeyGOFCQWATPVTMLK-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.63
Rot. Bonds1

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

3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63148214) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63148214
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N2CCCOCC2)C1
InChIInChI=1S/C12H20N2O4/c1-12(10(15)16)3-5-14(9-12)11(17)13-4-2-7-18-8-6-13/h2-9H2,1H3,(H,15,16)
InChIKeyGOFCQWATPVTMLK-UHFFFAOYSA-N
XLogP0.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
4-ethyl-1-(1,4-oxazepane-4-carbonyl)piperidine-4-carboxylic acid
CID 63127462
4-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 55177179
(4,4-dimethylazepan-1-yl)-morpholin-4-ylmethanone
CID 113246114
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-(2-cyanomorpholine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79676927
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334
1-(3,5-dioxopiperazine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 66061829
4-methyl-1-(3-methylpiperidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63123499
1-(3-carbamoylmorpholine-4-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 83098763

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 63148214) is 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N2CCCOCC2)C1.
What is the InChIKey of 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GOFCQWATPVTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(10(15)16)3-5-14(9-12)11(17)13-4-2-7-18-8-6-13/h2-9H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).