4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C21H35NO4 — CID 166513792

IUPAC4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC12CCC(C(=O)O)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C21H35NO4/c1-19(2,3)26-18(25)22(16-7-5-4-6-8-16)15-20-9-12-21(13-10-20,14-11-20)17(23)24/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyKRYUPKDXLDYNMR-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.98
Rot. Bonds4

About 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166513792) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166513792
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC12CCC(C(=O)O)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C21H35NO4/c1-19(2,3)26-18(25)22(16-7-5-4-6-8-16)15-20-9-12-21(13-10-20,14-11-20)17(23)24/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyKRYUPKDXLDYNMR-UHFFFAOYSA-N
XLogP4.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
1-[2-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclopropane-1-carboxylic acid
CID 84812701
tert-butyl N-cyclohexyl-N-(2-hydroxy-2-methylbutyl)carbamate
CID 174542178
tert-butyl N-cyclohexyl-N-[2-(trioxidanylsulfanyl)ethyl]carbamate
CID 58676250
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
CID 165471358
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-cycloheptyl-N-[2-(pentan-3-ylamino)ethyl]carbamate
CID 107251904
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166513792) is 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)OC(=O)N(CC12CCC(C(=O)O)(CC1)CC2)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is KRYUPKDXLDYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-19(2,3)26-18(25)22(16-7-5-4-6-8-16)15-20-9-12-21(13-10-20,14-11-20)17(23)24/h16H,4-15H2,1-3H3,(H,23,24).
What are the key properties of 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 365.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166513792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).