tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate

C23H26Cl2N2O3 — CID 129133337

IUPACtert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](O)C1
InChIInChI=1S/C23H26Cl2N2O3/c1-23(2,3)30-22(29)26-10-4-5-20(21(28)13-26)27-18-8-6-14(24)11-16(18)17-12-15(25)7-9-19(17)27/h6-9,11-12,20-21,28H,4-5,10,13H2,1-3H3/t20?,21-/m1/s1
InChIKeyMLYMDQIYBGGXAQ-BPGUCPLFSA-N
MW449.38 g/mol
LogP6.03
Rot. Bonds1

About tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate

tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate (PubChem CID 129133337) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
PubChem CID129133337
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Nametert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](O)C1
InChIInChI=1S/C23H26Cl2N2O3/c1-23(2,3)30-22(29)26-10-4-5-20(21(28)13-26)27-18-8-6-14(24)11-16(18)17-12-15(25)7-9-19(17)27/h6-9,11-12,20-21,28H,4-5,10,13H2,1-3H3/t20?,21-/m1/s1
InChIKeyMLYMDQIYBGGXAQ-BPGUCPLFSA-N
XLogP6.03
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R,4R)-4-(8-chloro-4-oxo-3H-pyrimido[5,4-b]indol-5-yl)-3-hydroxyazepane-1-carboxylate
CID 137203777
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl 4-(3-chloro-6-hydroxycarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 144664138
tert-butyl (3S)-4-(3-chloro-6-fluorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 137447201
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3S,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate
CID 135315579
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-(6-chloro-2,3-dihydro-1H-indol-2-yl)piperidine-1-carboxylate
CID 70223224
tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
CID 145273604
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate (CID 129133337) is tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate?
The InChIKey is MLYMDQIYBGGXAQ-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-23(2,3)30-22(29)26-10-4-5-20(21(28)13-26)27-18-8-6-14(24)11-16(18)17-12-15(25)7-9-19(17)27/h6-9,11-12,20-21,28H,4-5,10,13H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate?
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate has a molecular weight of 449.38 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 129133337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).