tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate

C17H28N2O3 — CID 176805500

IUPACtert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESC=C1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C)C1
InChIInChI=1S/C17H28N2O3/c1-11-6-9-14(18-16(21)22-17(3,4)5)15(20)19-12(2)7-8-13(19)10-11/h12-14H,1,6-10H2,2-5H3,(H,18,21)/t12-,13-,14+/m1/s1
InChIKeyNZLJKDKHVGBGJR-MCIONIFRSA-N
MW308.42 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate

tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate (PubChem CID 176805500) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
PubChem CID176805500
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate
SMILESC=C1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C)C1
InChIInChI=1S/C17H28N2O3/c1-11-6-9-14(18-16(21)22-17(3,4)5)15(20)19-12(2)7-8-13(19)10-11/h12-14H,1,6-10H2,2-5H3,(H,18,21)/t12-,13-,14+/m1/s1
InChIKeyNZLJKDKHVGBGJR-MCIONIFRSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
CID 156858780
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-[(3S)-2-oxo-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 27281779
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate (CID 176805500) is tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate is C=C1CC[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](CC[C@H]2C)C1.
What is the InChIKey of tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
The InChIKey is NZLJKDKHVGBGJR-MCIONIFRSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-11-6-9-14(18-16(21)22-17(3,4)5)15(20)19-12(2)7-8-13(19)10-11/h12-14H,1,6-10H2,2-5H3,(H,18,21)/t12-,13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate?
tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S,10aR)-3-methyl-9-methylidene-5-oxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocin-6-yl]carbamate is sourced from PubChem (CID 176805500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).