1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid

C15H27NO2 — CID 113310916

IUPAC1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyFJFPLTZRACVXJQ-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds4

About 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid

1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 113310916) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID113310916
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyFJFPLTZRACVXJQ-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115562002
1-[(3-ethylazetidin-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447036
1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 79170953
1-(3-propan-2-ylazetidin-1-yl)cycloheptane-1-carboxylic acid
CID 79694842
1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115444857
1-(5-azaspiro[2.3]hexan-5-ylmethyl)cyclohexane-1-carboxylic acid
CID 115437046
1-[(3,3-diethylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
CID 113310913
1-(piperidin-1-ylmethyl)cyclobutane-1-carboxylic acid
CID 83831372
1-(2-azaspiro[3.5]nonan-2-ylmethyl)cyclobutane-1-carboxylic acid
CID 115447033
1-(2-azaspiro[3.3]heptan-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 113310914
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817
1-[(2-propan-2-ylmorpholin-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 58468897

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid (CID 113310916) is 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid is CC(C)C1CN(CC2(C(=O)O)CCCCCC2)C1.
What is the InChIKey of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is FJFPLTZRACVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(2)13-9-16(10-13)11-15(14(17)18)7-5-3-4-6-8-15/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113310916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).