tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C14H24N2O3 — CID 58565973

IUPACtert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CCC[C@H](N)C(=O)N21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)11-8-7-9-5-4-6-10(15)12(17)16(9)11/h9-11H,4-8,15H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyATNIMEJQUKXJFA-VWYCJHECSA-N
MW268.36 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 58565973) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID58565973
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CCC[C@H](N)C(=O)N21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)11-8-7-9-5-4-6-10(15)12(17)16(9)11/h9-11H,4-8,15H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyATNIMEJQUKXJFA-VWYCJHECSA-N
XLogP1.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 58565973) is tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H]2CCC[C@H](N)C(=O)N21.
What is the InChIKey of tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is ATNIMEJQUKXJFA-VWYCJHECSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)11-8-7-9-5-4-6-10(15)12(17)16(9)11/h9-11H,4-8,15H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S,9aR)-6-amino-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 58565973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).