4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid

C13H23N3O4 — CID 66237632

IUPAC4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CN1CCCNCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-15(11-9-20-8-10(11)13(18)19)12(17)7-16-5-2-3-14-4-6-16/h10-11,14H,2-9H2,1H3,(H,18,19)
InChIKeyRYTDGWKYMZLHBZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.16
Rot. Bonds4

About 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237632) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID66237632
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CN1CCCNCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-15(11-9-20-8-10(11)13(18)19)12(17)7-16-5-2-3-14-4-6-16/h10-11,14H,2-9H2,1H3,(H,18,19)
InChIKeyRYTDGWKYMZLHBZ-UHFFFAOYSA-N
XLogP-1.16
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-piperazin-1-ylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 66257035
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
N-cyclopentyl-N-methyl-2-piperazin-1-ylacetamide
CID 43267406
2-(1,4-diazepan-1-yl)-N-methyl-N-(1-propylpiperidin-4-yl)acetamide
CID 62837819
4-[methyl-(3-methylpiperidine-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66235604
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
N-(cyclopropylmethyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62839573
2-(1,4-diazepan-1-yl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanone
CID 81464952
4-[methyl-[2-(tetrazol-1-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 66236144
4-[methyl-(4-methylpiperidine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 66236430
4-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265729

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid (CID 66237632) is 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CN1CCCNCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is RYTDGWKYMZLHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-15(11-9-20-8-10(11)13(18)19)12(17)7-16-5-2-3-14-4-6-16/h10-11,14H,2-9H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).