tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate

C19H30N2O4 — CID 86715021

IUPACtert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)NC[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-17(23)12-14-8-5-4-6-10-16(22)20-13-15-9-7-11-21(15)18(14)24/h4-5,14-15H,6-13H2,1-3H3,(H,20,22)/b5-4+/t14-,15-/m0/s1
InChIKeyVGJYNJICERRGIT-WFVIONGDSA-N
MW350.46 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate

tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (PubChem CID 86715021) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
PubChem CID86715021
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)NC[C@@H]2CCCN2C1=O
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-17(23)12-14-8-5-4-6-10-16(22)20-13-15-9-7-11-21(15)18(14)24/h4-5,14-15H,6-13H2,1-3H3,(H,20,22)/b5-4+/t14-,15-/m0/s1
InChIKeyVGJYNJICERRGIT-WFVIONGDSA-N
XLogP2.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(6S,8E)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetate
CID 86715033
tert-butyl 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 86714942
tert-butyl 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 86715056
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 3515481
2-(2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 4055252
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-(2-bromocyclohex-2-en-1-yl)acetate
CID 10880330
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
tert-butyl 2-[4-[1-[(3R)-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-1-yl]acetate
CID 170625741
tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate (CID 86715021) is tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)NC[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
The InChIKey is VGJYNJICERRGIT-WFVIONGDSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-17(23)12-14-8-5-4-6-10-16(22)20-13-15-9-7-11-21(15)18(14)24/h4-5,14-15H,6-13H2,1-3H3,(H,20,22)/b5-4+/t14-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate?
tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate has a molecular weight of 350.46 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5E,12S)-2,9-dioxo-1,10-diazabicyclo[10.3.0]pentadec-5-en-3-yl]acetate is sourced from PubChem (CID 86715021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).