tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate

C26H34FN3O2 — CID 158981483

IUPACtert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate
SMILESCCC1CCC2=C(Cc3c(C#N)cc(F)c(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c32)C1
InChIInChI=1S/C26H34FN3O2/c1-5-16-8-9-20-17(11-16)12-21-18(14-28)13-22(27)24(23(20)21)30-10-6-7-19(15-30)29-25(31)32-26(2,3)4/h13,16,19H,5-12,15H2,1-4H3,(H,29,31)/t16?,19-/m0/s1
InChIKeyFFQZNGBCALSEHA-CVMIBEPCSA-N
MW439.58 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate (PubChem CID 158981483) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate
PubChem CID158981483
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Nametert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate
SMILESCCC1CCC2=C(Cc3c(C#N)cc(F)c(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c32)C1
InChIInChI=1S/C26H34FN3O2/c1-5-16-8-9-20-17(11-16)12-21-18(14-28)13-22(27)24(23(20)21)30-10-6-7-19(15-30)29-25(31)32-26(2,3)4/h13,16,19H,5-12,15H2,1-4H3,(H,29,31)/t16?,19-/m0/s1
InChIKeyFFQZNGBCALSEHA-CVMIBEPCSA-N
XLogP5.71
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate (CID 158981483) is tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate is CCC1CCC2=C(Cc3c(C#N)cc(F)c(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c32)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate?
The InChIKey is FFQZNGBCALSEHA-CVMIBEPCSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-5-16-8-9-20-17(11-16)12-21-18(14-28)13-22(27)24(23(20)21)30-10-6-7-19(15-30)29-25(31)32-26(2,3)4/h13,16,19H,5-12,15H2,1-4H3,(H,29,31)/t16?,19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(1-cyano-7-ethyl-3-fluoro-6,7,8,9-tetrahydro-5H-fluoren-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 158981483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).