tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate

C22H24F2N2O4 — CID 135315512

IUPACtert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C22H24F2N2O4/c1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20,27-28H,10-11H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyNSXCWEASWKIIIW-UFYCRDLUSA-N
MW418.44 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate

tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate (PubChem CID 135315512) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
PubChem CID135315512
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Nametert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C22H24F2N2O4/c1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20,27-28H,10-11H2,1-3H3/t18-,19-,20-/m0/s1
InChIKeyNSXCWEASWKIIIW-UFYCRDLUSA-N
XLogP3.59
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 126694283
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 126673511
tert-butyl (3S,4S,5S)-3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate
CID 135315584
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate (CID 135315512) is tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.
What is the InChIKey of tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate?
The InChIKey is NSXCWEASWKIIIW-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26/h4-9,18-20,27-28H,10-11H2,1-3H3/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 135315512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).