2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

C14H25NO2 — CID 81314459

IUPAC2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CCC1(C(=O)O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-11-10-13(2,3)6-7-14(11,12(16)17)15-8-4-5-9-15/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyPVYMWNFYCJBDDD-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds2

About 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid

2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 81314459) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
PubChem CID81314459
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CCC1(C(=O)O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-11-10-13(2,3)6-7-14(11,12(16)17)15-8-4-5-9-15/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyPVYMWNFYCJBDDD-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 64756445
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
2-tert-butyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 43803402
1-(cyclopentylamino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321246
3-ethyl-4-pyrrolidin-1-ylpiperidine-4-carboxylic acid
CID 114510526
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
2,3-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 65420326
1-anilino-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81320439
2,4,4-trimethyl-1-piperidin-1-ylcyclopentane-1-carbonitrile
CID 106663991
5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
CID 79946555
1,1,2,4,4-pentamethylcyclohexane
CID 18728443
(1-anilino-2,4,4-trimethylcyclohexyl)methanol
CID 81313938

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid (CID 81314459) is 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is CC1CC(C)(C)CCC1(C(=O)O)N1CCCC1.
What is the InChIKey of 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is PVYMWNFYCJBDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11-10-13(2,3)6-7-14(11,12(16)17)15-8-4-5-9-15/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid?
2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 239.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-pyrrolidin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81314459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).