1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid

C11H20N2O3 — CID 106822616

IUPAC1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)(N2CCCNCC2)C1
InChIInChI=1S/C11H20N2O3/c1-16-9-7-11(8-9,10(14)15)13-5-2-3-12-4-6-13/h9,12H,2-8H2,1H3,(H,14,15)
InChIKeyUPPBGSNBQNUICS-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.09
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid

1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid (PubChem CID 106822616) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
PubChem CID106822616
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)(N2CCCNCC2)C1
InChIInChI=1S/C11H20N2O3/c1-16-9-7-11(8-9,10(14)15)13-5-2-3-12-4-6-13/h9,12H,2-8H2,1H3,(H,14,15)
InChIKeyUPPBGSNBQNUICS-UHFFFAOYSA-N
XLogP-0.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,4-diazepan-1-yl)-3-methoxycyclobutyl]methanol
CID 106823992
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
methyl 3-cyclopropyl-1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 64625445
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
CID 61005750

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid (CID 106822616) is 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid is COC1CC(C(=O)O)(N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid?
The InChIKey is UPPBGSNBQNUICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-16-9-7-11(8-9,10(14)15)13-5-2-3-12-4-6-13/h9,12H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid?
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 106822616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).