tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C17H22N2O3 — CID 155189855

IUPACtert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cccc3c2N(CC3)C1=O
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)18-13-8-7-11-5-4-6-12-9-10-19(14(11)12)15(13)20/h4-6,13H,7-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyBCEHQRAHAMPPDJ-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 155189855) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
PubChem CID155189855
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cccc3c2N(CC3)C1=O
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)18-13-8-7-11-5-4-6-12-9-10-19(14(11)12)15(13)20/h4-6,13H,7-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyBCEHQRAHAMPPDJ-ZDUSSCGKSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
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tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
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tert-butyl N-[(3R)-1-(4-bromophenyl)-2-oxopiperidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The IUPAC name of tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 155189855) is tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The canonical SMILES for tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cccc3c2N(CC3)C1=O.
What is the InChIKey of tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The InChIKey is BCEHQRAHAMPPDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)18-13-8-7-11-5-4-6-12-9-10-19(14(11)12)15(13)20/h4-6,13H,7-10H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 155189855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).