1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H29NO2 — CID 106984811

IUPAC1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C1CCCCC1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H29NO2/c1-12(2)16(15(18)19)9-10-17(11-16)13(3)14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyNGSLKQYFYLIUGR-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.39
Rot. Bonds4

About 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984811) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984811
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C1CCCCC1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C16H29NO2/c1-12(2)16(15(18)19)9-10-17(11-16)13(3)14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyNGSLKQYFYLIUGR-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984811) is 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C1CCCCC1)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NGSLKQYFYLIUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12(2)16(15(18)19)9-10-17(11-16)13(3)14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 267.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).