1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid

C27H37NO3 — CID 70496927

IUPAC1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CCN4CCC(C(=O)O)C4)ccc3c2)CC1
InChIInChI=1S/C27H37NO3/c1-27(2,3)23-7-10-24(11-8-23)31-25-9-6-20-16-19(4-5-21(20)17-25)12-14-28-15-13-22(18-28)26(29)30/h4-6,9,16-17,22-24H,7-8,10-15,18H2,1-3H3,(H,29,30)
InChIKeyFGZUNTUOVARQFL-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.77
Rot. Bonds6

About 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid

1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 70496927) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID70496927
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CCN4CCC(C(=O)O)C4)ccc3c2)CC1
InChIInChI=1S/C27H37NO3/c1-27(2,3)23-7-10-24(11-8-23)31-25-9-6-20-16-19(4-5-21(20)17-25)12-14-28-15-13-22(18-28)26(29)30/h4-6,9,16-17,22-24H,7-8,10-15,18H2,1-3H3,(H,29,30)
InChIKeyFGZUNTUOVARQFL-UHFFFAOYSA-N
XLogP5.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
CID 66926766
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
CID 70498486
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylic acid;ethyl 1-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]piperidine-4-carboxylate;methane
CID 159452323

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid (CID 70496927) is 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3cc(CCN4CCC(C(=O)O)C4)ccc3c2)CC1.
What is the InChIKey of 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FGZUNTUOVARQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-27(2,3)23-7-10-24(11-8-23)31-25-9-6-20-16-19(4-5-21(20)17-25)12-14-28-15-13-22(18-28)26(29)30/h4-6,9,16-17,22-24H,7-8,10-15,18H2,1-3H3,(H,29,30).
What are the key properties of 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid?
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 423.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).