1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

C18H29NO2 — CID 102786810

IUPAC1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)C23CC4CC(CC(C4)C2)C3)C1C(=O)O
InChIInChI=1S/C18H29NO2/c1-11-3-4-19(16(11)17(20)21)12(2)18-8-13-5-14(9-18)7-15(6-13)10-18/h11-16H,3-10H2,1-2H3,(H,20,21)
InChIKeyOCORDIQMQVGJHK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.39
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102786810) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102786810
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)C23CC4CC(CC(C4)C2)C3)C1C(=O)O
InChIInChI=1S/C18H29NO2/c1-11-3-4-19(16(11)17(20)21)12(2)18-8-13-5-14(9-18)7-15(6-13)10-18/h11-16H,3-10H2,1-2H3,(H,20,21)
InChIKeyOCORDIQMQVGJHK-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[1-(2-methylcyclopropyl)ethyl]pyrrolidine-2-carboxylic acid
CID 130646219
1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
CID 23009536
3-methyl-1-(4-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 102787242
1-(1-cyclopentylethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102787164
3-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 102787447
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
1-(1-cyclobutylpropan-2-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786655
1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(2,6-difluorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786586
1-[1-(1-adamantyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071214
3-methyl-1-(3-propan-2-ylcyclobutyl)pyrrolidine-2-carboxylic acid
CID 103565254
1-(1-amino-1-oxopropan-2-yl)-3-methylpiperidine-2-carboxylic acid
CID 107072433

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102786810) is 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(C)C23CC4CC(CC(C4)C2)C3)C1C(=O)O.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is OCORDIQMQVGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-11-3-4-19(16(11)17(20)21)12(2)18-8-13-5-14(9-18)7-15(6-13)10-18/h11-16H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[1-(1-adamantyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 291.44 g/mol, XLogP of 3.39, 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]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102786810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).