tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate

C21H21NO2 — CID 102343189

IUPACtert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H21NO2/c1-21(2,3)24-20(23)22-18-11-7-6-10-16(18)17-13-12-14-8-4-5-9-15(14)19(17)22/h4-13,17,19H,1-3H3/t17-,19-/m1/s1
InChIKeyXCQVBHMSOXRVMW-IEBWSBKVSA-N
MW319.40 g/mol
LogP5.29
Rot. Bonds

About tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate

tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate (PubChem CID 102343189) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
PubChem CID102343189
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Nametert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@H]2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H21NO2/c1-21(2,3)24-20(23)22-18-11-7-6-10-16(18)17-13-12-14-8-4-5-9-15(14)19(17)22/h4-13,17,19H,1-3H3/t17-,19-/m1/s1
InChIKeyXCQVBHMSOXRVMW-IEBWSBKVSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate?
The IUPAC name of tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate (CID 102343189) is tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate.
What is the SMILES notation for tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate?
The canonical SMILES for tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@H]2C=Cc3ccccc3[C@H]21.
What is the InChIKey of tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate?
The InChIKey is XCQVBHMSOXRVMW-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)24-20(23)22-18-11-7-6-10-16(18)17-13-12-14-8-4-5-9-15(14)19(17)22/h4-13,17,19H,1-3H3/t17-,19-/m1/s1.
What are the key properties of tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate?
tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate is sourced from PubChem (CID 102343189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).