1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

C18H29NO2 — CID 65071214

IUPAC1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(N1CCCC1(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(19-5-3-4-17(19,2)16(20)21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,3-11H2,1-2H3,(H,20,21)
InChIKeyDECGIXHYMAOVSM-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.53
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid

1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 65071214) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID65071214
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC(N1CCCC1(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-12(19-5-3-4-17(19,2)16(20)21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,3-11H2,1-2H3,(H,20,21)
InChIKeyDECGIXHYMAOVSM-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 65071376
2-methyl-1-(3-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 65071311
2-methyl-1-(1-pyridin-4-ylethyl)pyrrolidine-2-carboxylic acid
CID 65070819
1-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-methylpiperidine-2-carboxylic acid
CID 104598716
1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
CID 23009536
2-methyl-1-(5-methylhexan-2-yl)piperidine-2-carboxylic acid
CID 104599300
2-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrrolidine-2-carboxylic acid
CID 116536226
1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786810
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-2-methylpiperidine-2-carboxylic acid
CID 113431131
1-[(2R)-2-methyl-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 170366316
1-[1-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071323
1-[1-(2-bromophenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071123

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid (CID 65071214) is 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid is CC(N1CCCC1(C)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DECGIXHYMAOVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-12(19-5-3-4-17(19,2)16(20)21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 291.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65071214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).