1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid

C17H31NO2 — CID 79383492

IUPAC1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-12-15(16(19)20)10-11-18(12)14-7-5-6-13(8-9-14)17(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyQXLWACJYSSARJY-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.78
Rot. Bonds2

About 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid

1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383492) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383492
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C17H31NO2/c1-12-15(16(19)20)10-11-18(12)14-7-5-6-13(8-9-14)17(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,20)
InChIKeyQXLWACJYSSARJY-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79383492) is 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QXLWACJYSSARJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-12-15(16(19)20)10-11-18(12)14-7-5-6-13(8-9-14)17(2,3)4/h12-15H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcycloheptyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).