1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

C18H29NO2 — CID 83064694

IUPAC1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-2-18(16(20)21)4-3-5-19(18)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3,(H,20,21)
InChIKeyDJHMRBYTMNEKDE-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.53
Rot. Bonds4

About 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83064694) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83064694
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-2-18(16(20)21)4-3-5-19(18)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3,(H,20,21)
InChIKeyDJHMRBYTMNEKDE-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
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-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83064694) is 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is DJHMRBYTMNEKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-18(16(20)21)4-3-5-19(18)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 291.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83064694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).