4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

C26H31NO4 — CID 21350526

IUPAC4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C26H31NO4/c1-25(2,3)17-12-14-26(15-13-17,23(28)29)27-24(30)31-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyAFFMYJVNULNSRY-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.58
Rot. Bonds4

About 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 21350526) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID21350526
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1
InChIInChI=1S/C26H31NO4/c1-25(2,3)17-12-14-26(15-13-17,23(28)29)27-24(30)31-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyAFFMYJVNULNSRY-UHFFFAOYSA-N
XLogP5.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
CID 154730082

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 21350526) is 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is AFFMYJVNULNSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-25(2,3)17-12-14-26(15-13-17,23(28)29)27-24(30)31-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21350526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).