tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate

C19H26N2O4 — CID 101341777

IUPACtert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C19H26N2O4/c1-10(2)13-11-6-7-12(13)15-14(11)16(22)21(17(15)23)9-8-20-18(24)25-19(3,4)5/h6-7,11-12,14-15H,8-9H2,1-5H3,(H,20,24)/t11-,12+,14+,15-
InChIKeyNKRORZJBATWNOP-IKARSPCKSA-N
MW346.43 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate

tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate (PubChem CID 101341777) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate
PubChem CID101341777
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C19H26N2O4/c1-10(2)13-11-6-7-12(13)15-14(11)16(22)21(17(15)23)9-8-20-18(24)25-19(3,4)5/h6-7,11-12,14-15H,8-9H2,1-5H3,(H,20,24)/t11-,12+,14+,15-
InChIKeyNKRORZJBATWNOP-IKARSPCKSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.26
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-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate (CID 101341777) is tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate is CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCNC(=O)OC(C)(C)C)C(=O)[C@H]12.
What is the InChIKey of tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate?
The InChIKey is NKRORZJBATWNOP-IKARSPCKSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-10(2)13-11-6-7-12(13)15-14(11)16(22)21(17(15)23)9-8-20-18(24)25-19(3,4)5/h6-7,11-12,14-15H,8-9H2,1-5H3,(H,20,24)/t11-,12+,14+,15-.
What are the key properties of tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate?
tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S,2S,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]carbamate is sourced from PubChem (CID 101341777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).