3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid

C16H24N2O2 — CID 90854405

IUPAC3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C1CC1)N1CC(N(C)C2=CCCC(C(=O)O)=C2)C1
InChIInChI=1S/C16H24N2O2/c1-11(12-6-7-12)18-9-15(10-18)17(2)14-5-3-4-13(8-14)16(19)20/h5,8,11-12,15H,3-4,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDSROPIHXQQOZQO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.09
Rot. Bonds5

About 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid

3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 90854405) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID90854405
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C1CC1)N1CC(N(C)C2=CCCC(C(=O)O)=C2)C1
InChIInChI=1S/C16H24N2O2/c1-11(12-6-7-12)18-9-15(10-18)17(2)14-5-3-4-13(8-14)16(19)20/h5,8,11-12,15H,3-4,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDSROPIHXQQOZQO-UHFFFAOYSA-N
XLogP2.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid with MolForge

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Related Compounds

1-(1-cyclopropylethyl)-3,6-dihydro-2H-pyridine
CID 130734768
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
2-[4-(1-cyclopropylethyl)piperazin-1-yl]propanoic acid
CID 65062404
1-[4-(1-cyclopropylethyl)piperazin-1-yl]ethanone
CID 110708739
1-[1-(1-cyclopropylethyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 121183911
6-[1-cyclopropylethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43569018
propan-2-yl N-(1-butan-2-ylpyrrolidin-3-yl)-N-methylcarbamate
CID 142960117
phenyl N-(1-cyclopropylethyl)-N-methylcarbamate
CID 60724808
2-[carboxymethyl-(1-propan-2-ylpyrrolidin-3-yl)amino]acetic acid
CID 65065595
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylbutanoic acid
CID 79413727
N-but-3-yn-2-yl-N-methylcyclobutene-1-carboxamide
CID 130635361
1-(1-cyclopentylethyl)pyrrolidine-3-carboxylic acid
CID 65066559

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid (CID 90854405) is 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid is CC(C1CC1)N1CC(N(C)C2=CCCC(C(=O)O)=C2)C1.
What is the InChIKey of 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DSROPIHXQQOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(12-6-7-12)18-9-15(10-18)17(2)14-5-3-4-13(8-14)16(19)20/h5,8,11-12,15H,3-4,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid?
3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 90854405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).