2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid

C14H25N3O4 — CID 64597622

IUPAC2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H25N3O4/c1-21-11-12-3-6-17(9-12)14(20)16-5-2-4-15(7-8-16)10-13(18)19/h12H,2-11H2,1H3,(H,18,19)
InChIKeyQUYHQXCFXHNMNA-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.17
Rot. Bonds4

About 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 64597622) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID64597622
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H25N3O4/c1-21-11-12-3-6-17(9-12)14(20)16-5-2-4-15(7-8-16)10-13(18)19/h12H,2-11H2,1H3,(H,18,19)
InChIKeyQUYHQXCFXHNMNA-UHFFFAOYSA-N
XLogP0.17
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
CID 62824340
azepan-1-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586477
2-[3-(methoxymethyl)pyrrolidin-1-yl]acetic acid
CID 64599596
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 64599644
(2R)-1-[3-(methoxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 106588061
2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823597
2-(1,4-diazepan-1-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64598090
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
azetidin-1-yl-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]methanone
CID 164775434
2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825543
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid (CID 64597622) is 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid is COCC1CCN(C(=O)N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QUYHQXCFXHNMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-21-11-12-3-6-17(9-12)14(20)16-5-2-4-15(7-8-16)10-13(18)19/h12H,2-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 64597622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).