tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate

C22H30N2O4 — CID 149037395

IUPACtert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate
SMILESCC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C22H30N2O4/c1-14-9-8-12-18(24-21(27)28-22(3,4)5)19(25)13-15(2)16-10-6-7-11-17(16)23-20(14)26/h6-11,14-15,18H,12-13H2,1-5H3,(H,23,26)(H,24,27)/b9-8+/t14-,15?,18+/m1/s1
InChIKeyQGWTUDDZUMLLBT-VXZDXFQZSA-N
MW386.49 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate

tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate (PubChem CID 149037395) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate
PubChem CID149037395
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate
SMILESCC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C22H30N2O4/c1-14-9-8-12-18(24-21(27)28-22(3,4)5)19(25)13-15(2)16-10-6-7-11-17(16)23-20(14)26/h6-11,14-15,18H,12-13H2,1-5H3,(H,23,26)(H,24,27)/b9-8+/t14-,15?,18+/m1/s1
InChIKeyQGWTUDDZUMLLBT-VXZDXFQZSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
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tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate
CID 123719626
tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
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tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate (CID 149037395) is tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate is CC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate?
The InChIKey is QGWTUDDZUMLLBT-VXZDXFQZSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-9-8-12-18(24-21(27)28-22(3,4)5)19(25)13-15(2)16-10-6-7-11-17(16)23-20(14)26/h6-11,14-15,18H,12-13H2,1-5H3,(H,23,26)(H,24,27)/b9-8+/t14-,15?,18+/m1/s1.
What are the key properties of tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate?
tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate is sourced from PubChem (CID 149037395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).