4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid

C17H31NO3 — CID 104576053

IUPAC4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC1CCC(C(C)(C)C)CC1)C1COCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-17(2,3)13-7-5-12(6-8-13)9-18(4)15-11-21-10-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyMEOJNQZZOXODKE-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.87
Rot. Bonds4

About 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 104576053) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID104576053
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(CC1CCC(C(C)(C)C)CC1)C1COCC1C(=O)O
InChIInChI=1S/C17H31NO3/c1-17(2,3)13-7-5-12(6-8-13)9-18(4)15-11-21-10-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyMEOJNQZZOXODKE-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[methyl(oxolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66238015
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
2-[cyclobutylmethyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 63073876
4-[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]oxolane-3-carboxylic acid
CID 107530385
4-[(4-cyclopropylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79977911
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 79558147
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]oxolane-3-carboxylic acid
CID 66267848
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[[cyclopropylmethyl(ethyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 66253895
4-[methyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]oxolane-3-carboxylic acid
CID 102899237
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 104576053) is 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(CC1CCC(C(C)(C)C)CC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MEOJNQZZOXODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-17(2,3)13-7-5-12(6-8-13)9-18(4)15-11-21-10-14(15)16(19)20/h12-15H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 104576053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).