4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid

C41H38N2O4 — CID 154730082

IUPAC4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)cc1
InChIInChI=1S/C41H38N2O4/c1-29-20-22-32(23-21-29)41(30-12-4-2-5-13-30,31-14-6-3-7-15-31)43-26-24-40(25-27-43,38(44)45)42-39(46)47-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,37H,24-28H2,1H3,(H,42,46)(H,44,45)
InChIKeyPVVKXCKRJPMYAS-UHFFFAOYSA-N
MW622.77 g/mol
LogP7.74
Rot. Bonds8

About 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid (PubChem CID 154730082) has the molecular formula C41H38N2O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
PubChem CID154730082
Molecular FormulaC41H38N2O4
Molecular Weight622.77 g/mol
Exact Mass622.28
IUPAC Name4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)cc1
InChIInChI=1S/C41H38N2O4/c1-29-20-22-32(23-21-29)41(30-12-4-2-5-13-30,31-14-6-3-7-15-31)43-26-24-40(25-27-43,38(44)45)42-39(46)47-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,37H,24-28H2,1H3,(H,42,46)(H,44,45)
InChIKeyPVVKXCKRJPMYAS-UHFFFAOYSA-N
XLogP7.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281
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
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid (CID 154730082) is 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccccc2)(c2ccccc2)N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid?
The InChIKey is PVVKXCKRJPMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O4/c1-29-20-22-32(23-21-29)41(30-12-4-2-5-13-30,31-14-6-3-7-15-31)43-26-24-40(25-27-43,38(44)45)42-39(46)47-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,37H,24-28H2,1H3,(H,42,46)(H,44,45).
What are the key properties of 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid?
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid has a molecular weight of 622.77 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154730082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).