1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid

C16H29NO2 — CID 65070972

IUPAC1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CCCCC1N1CCCC1(C)C(=O)O
InChIInChI=1S/C16H29NO2/c1-15(2,3)12-8-5-6-9-13(12)17-11-7-10-16(17,4)14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyPDAQNYUYTUZSNY-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.53
Rot. Bonds2

About 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid

1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 65070972) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID65070972
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CCCCC1N1CCCC1(C)C(=O)O
InChIInChI=1S/C16H29NO2/c1-15(2,3)12-8-5-6-9-13(12)17-11-7-10-16(17,4)14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyPDAQNYUYTUZSNY-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid (CID 65070972) is 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid is CC(C)(C)C1CCCCC1N1CCCC1(C)C(=O)O.
What is the InChIKey of 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PDAQNYUYTUZSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2,3)12-8-5-6-9-13(12)17-11-7-10-16(17,4)14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 267.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylcyclohexyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65070972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).