tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate

C17H20N2O4 — CID 153005730

IUPACtert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)C2[C@H]3C4C=CC([C@@H]5C[C@H]45)[C@]23C1=O
InChIInChI=1S/C17H20N2O4/c1-16(2,3)23-15(22)18-19-13(20)12-11-7-4-5-10(9-6-8(7)9)17(11,12)14(19)21/h4-5,7-12H,6H2,1-3H3,(H,18,22)/t7?,8-,9-,10?,11-,12?,17-/m1/s1
InChIKeyUZBCVFBNBZQSAW-BCAHIOBWSA-N
MW316.36 g/mol
LogP1.48
Rot. Bonds1

About tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate

tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate (PubChem CID 153005730) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate
PubChem CID153005730
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1C(=O)C2[C@H]3C4C=CC([C@@H]5C[C@H]45)[C@]23C1=O
InChIInChI=1S/C17H20N2O4/c1-16(2,3)23-15(22)18-19-13(20)12-11-7-4-5-10(9-6-8(7)9)17(11,12)14(19)21/h4-5,7-12H,6H2,1-3H3,(H,18,22)/t7?,8-,9-,10?,11-,12?,17-/m1/s1
InChIKeyUZBCVFBNBZQSAW-BCAHIOBWSA-N
XLogP1.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate with MolForge

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Related Compounds

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CID 138464033
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tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
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tert-butyl N-[1-[2-[[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
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tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
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tert-butyl N-(2-oxo-4,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)carbamate
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tert-butyl N-[(3R,5R)-5-fluoro-1-[(1R,4S)-4-(4-fluorophenyl)-2-oxocyclopentyl]piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate (CID 153005730) is tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate is CC(C)(C)OC(=O)NN1C(=O)C2[C@H]3C4C=CC([C@@H]5C[C@H]45)[C@]23C1=O.
What is the InChIKey of tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate?
The InChIKey is UZBCVFBNBZQSAW-BCAHIOBWSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-16(2,3)23-15(22)18-19-13(20)12-11-7-4-5-10(9-6-8(7)9)17(11,12)14(19)21/h4-5,7-12H,6H2,1-3H3,(H,18,22)/t7?,8-,9-,10?,11-,12?,17-/m1/s1.
What are the key properties of tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate?
tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,7R,9S,11R)-3,5-dioxo-4-azapentacyclo[6.3.2.02,6.02,7.09,11]tridec-12-en-4-yl]carbamate is sourced from PubChem (CID 153005730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).