tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate

C17H25NO3 — CID 143344526

IUPACtert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate
SMILESCC1CC=C2C(=CC1C=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-11-5-7-14-12(9-13(11)10-19)6-8-15(14)18-16(20)21-17(2,3)4/h7,9-11,13,15H,5-6,8H2,1-4H3,(H,18,20)
InChIKeyOSSVKWODABGKGQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate

tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate (PubChem CID 143344526) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate
PubChem CID143344526
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate
SMILESCC1CC=C2C(=CC1C=O)CCC2NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-11-5-7-14-12(9-13(11)10-19)6-8-15(14)18-16(20)21-17(2,3)4/h7,9-11,13,15H,5-6,8H2,1-4H3,(H,18,20)
InChIKeyOSSVKWODABGKGQ-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-carbamoyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate
CID 143345259
tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
CID 146393483
tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]boronic acid
CID 167739628
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
CID 91074692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate (CID 143344526) is tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate is CC1CC=C2C(=CC1C=O)CCC2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate?
The InChIKey is OSSVKWODABGKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-5-7-14-12(9-13(11)10-19)6-8-15(14)18-16(20)21-17(2,3)4/h7,9-11,13,15H,5-6,8H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate?
tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-6-methyl-1,2,3,5,6,7-hexahydroazulen-1-yl)carbamate is sourced from PubChem (CID 143344526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).