methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate

C16H25FN2O3 — CID 178108568

IUPACmethyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C[C@@H](NC3CC(F)C3)CCCC(=O)N21
InChIInChI=1S/C16H25FN2O3/c1-22-16(21)14-6-5-13-9-11(18-12-7-10(17)8-12)3-2-4-15(20)19(13)14/h10-14,18H,2-9H2,1H3/t10?,11-,12?,13+,14-/m0/s1
InChIKeyUZJGOIJJCJSKFB-XTNFGFQESA-N
MW312.39 g/mol
LogP1.55
Rot. Bonds3

About methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate

methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate (PubChem CID 178108568) has the molecular formula C16H25FN2O3 and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
PubChem CID178108568
Molecular FormulaC16H25FN2O3
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Namemethyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2C[C@@H](NC3CC(F)C3)CCCC(=O)N21
InChIInChI=1S/C16H25FN2O3/c1-22-16(21)14-6-5-13-9-11(18-12-7-10(17)8-12)3-2-4-15(20)19(13)14/h10-14,18H,2-9H2,1H3/t10?,11-,12?,13+,14-/m0/s1
InChIKeyUZJGOIJJCJSKFB-XTNFGFQESA-N
XLogP1.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The IUPAC name of methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate (CID 178108568) is methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate.
What is the SMILES notation for methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The canonical SMILES for methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2C[C@@H](NC3CC(F)C3)CCCC(=O)N21.
What is the InChIKey of methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
The InChIKey is UZJGOIJJCJSKFB-XTNFGFQESA-N. The full InChI is InChI=1S/C16H25FN2O3/c1-22-16(21)14-6-5-13-9-11(18-12-7-10(17)8-12)3-2-4-15(20)19(13)14/h10-14,18H,2-9H2,1H3/t10?,11-,12?,13+,14-/m0/s1.
What are the key properties of methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate?
methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9S,10aR)-9-[(3-fluorocyclobutyl)amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate is sourced from PubChem (CID 178108568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).