3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid

C14H26N2O2 — CID 107321483

IUPAC3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyLKSPTHVABXCBHA-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.69
Rot. Bonds2

About 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid (PubChem CID 107321483) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
PubChem CID107321483
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyLKSPTHVABXCBHA-UHFFFAOYSA-N
XLogP1.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(2,4,4-trimethylcyclopentyl)pyrrolidine-3-carboxylic acid
CID 106664242
3-amino-1-(3-methoxycyclohexyl)pyrrolidine-3-carboxylic acid
CID 107321554
1-(2,4,4-trimethylcyclohexyl)piperidin-3-amine
CID 81320841
1-amino-3-(4,4-dimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79642103
1-[1-(2,4,4-trimethylcyclohexyl)pyrrolidin-3-yl]ethanamine
CID 103975531
1-amino-3-(4,4-dimethylazepan-1-yl)cyclopentane-1-carboxylic acid
CID 79651230
3-amino-1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)pyrrolidine-3-carboxylic acid
CID 107321063
3-amino-1-cycloheptylpiperidine-3-carboxylic acid
CID 117011831
3-amino-1-(1-phenylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 107321169
2-[4-(2,4,4-trimethylcyclohexyl)morpholin-3-yl]acetic acid
CID 81313958
3-amino-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 107323128
3-amino-1-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 107320831

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid (CID 107321483) is 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid is CC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LKSPTHVABXCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).