9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C26H30F2N2O4 — CID 140613264

IUPAC9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30F2N2O4/c1-25(2,3)34-24(32)29-21-13-8-14-26(27,28)22(21)30-23(31)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15H2,1-3H3,(H,29,32)(H,30,31)/t21-,22+/m0/s1
InChIKeyTWDIQZUJCJFMOW-FCHUYYIVSA-N
MW472.53 g/mol
LogP5.61
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 140613264) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID140613264
Molecular FormulaC26H30F2N2O4
Molecular Weight472.53 g/mol
Exact Mass472.22
IUPAC Name9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30F2N2O4/c1-25(2,3)34-24(32)29-21-13-8-14-26(27,28)22(21)30-23(31)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15H2,1-3H3,(H,29,32)(H,30,31)/t21-,22+/m0/s1
InChIKeyTWDIQZUJCJFMOW-FCHUYYIVSA-N
XLogP5.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700
(2R)-3-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102171661
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate
CID 59676992
tert-butyl N-(6-amino-2,2-difluorocyclohexyl)carbamate
CID 76672221
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 140613264) is 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is TWDIQZUJCJFMOW-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-25(2,3)34-24(32)29-21-13-8-14-26(27,28)22(21)30-23(31)33-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-22H,8,13-15H2,1-3H3,(H,29,32)(H,30,31)/t21-,22+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 472.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 140613264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).