tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole

C34H31Cl3FN3O3 — CID 90281137

IUPACtert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H](O)C1.Fc1ccc2[nH]c3ccc(Cl)cc3c2c1
InChIInChI=1S/C22H24Cl2N2O3.C12H7ClFN/c1-22(2,3)29-21(28)25-9-8-19(20(27)12-25)26-17-6-4-13(23)10-15(17)16-11-14(24)5-7-18(16)26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h4-7,10-11,19-20,27H,8-9,12H2,1-3H3;1-6,15H/t19-,20-;/m0./s1
InChIKeyBVWBNWZKUXTXRI-FKLPMGAJSA-N
MW655.00 g/mol
LogP9.76
Rot. Bonds1

About tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole

tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole (PubChem CID 90281137) has the molecular formula C34H31Cl3FN3O3 and a molecular weight of 655.00 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole
PubChem CID90281137
Molecular FormulaC34H31Cl3FN3O3
Molecular Weight655.00 g/mol
Exact Mass653.14
IUPAC Nametert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H](O)C1.Fc1ccc2[nH]c3ccc(Cl)cc3c2c1
InChIInChI=1S/C22H24Cl2N2O3.C12H7ClFN/c1-22(2,3)29-21(28)25-9-8-19(20(27)12-25)26-17-6-4-13(23)10-15(17)16-11-14(24)5-7-18(16)26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h4-7,10-11,19-20,27H,8-9,12H2,1-3H3;1-6,15H/t19-,20-;/m0./s1
InChIKeyBVWBNWZKUXTXRI-FKLPMGAJSA-N
XLogP9.76
TPSA70.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.00
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole?
The IUPAC name of tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole (CID 90281137) is tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole.
What is the SMILES notation for tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole?
The canonical SMILES for tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole is CC(C)(C)OC(=O)N1CC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@@H](O)C1.Fc1ccc2[nH]c3ccc(Cl)cc3c2c1.
What is the InChIKey of tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole?
The InChIKey is BVWBNWZKUXTXRI-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3.C12H7ClFN/c1-22(2,3)29-21(28)25-9-8-19(20(27)12-25)26-17-6-4-13(23)10-15(17)16-11-14(24)5-7-18(16)26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h4-7,10-11,19-20,27H,8-9,12H2,1-3H3;1-6,15H/t19-,20-;/m0./s1.
What are the key properties of tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole?
tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole has a molecular weight of 655.00 g/mol, XLogP of 9.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole is sourced from PubChem (CID 90281137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).