tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate

C18H25NO3 — CID 168876766

IUPACtert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
SMILESCC(=O)C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1
InChIInChI=1S/C18H25NO3/c1-12(20)13-5-7-14-9-10-16(11-15(14)8-6-13)19-17(21)22-18(2,3)4/h9-11,13H,5-8H2,1-4H3,(H,19,21)
InChIKeyWIZYTDGYIGHDOD-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate

tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate (PubChem CID 168876766) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
PubChem CID168876766
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
SMILESCC(=O)C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1
InChIInChI=1S/C18H25NO3/c1-12(20)13-5-7-14-9-10-16(11-15(14)8-6-13)19-17(21)22-18(2,3)4/h9-11,13H,5-8H2,1-4H3,(H,19,21)
InChIKeyWIZYTDGYIGHDOD-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[1-(pentan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[1-(4-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[7-[1-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]carbamate
CID 168876622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate (CID 168876766) is tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate is CC(=O)C1CCc2ccc(NC(=O)OC(C)(C)C)cc2CC1.
What is the InChIKey of tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate?
The InChIKey is WIZYTDGYIGHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(20)13-5-7-14-9-10-16(11-15(14)8-6-13)19-17(21)22-18(2,3)4/h9-11,13H,5-8H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate?
tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate is sourced from PubChem (CID 168876766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).