methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate

C9H13NO3 — CID 137223005

IUPACmethyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@@H]1C2CC(C2)N1C(C)=O
InChIInChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyKHGKQWUPLMLNBI-RRQHEKLDSA-N
MW183.21 g/mol
LogP0.17
Rot. Bonds1

About methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate

methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate (PubChem CID 137223005) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
PubChem CID137223005
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@@H]1C2CC(C2)N1C(C)=O
InChIInChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyKHGKQWUPLMLNBI-RRQHEKLDSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((Tert-butoxy)carbonyl)-2-azabicyclo(2.1.1)hexane-3-carboxylic acid
CID 83823596
methyl (5S)-1-acetyl-5-methyl-L-prolinate
CID 169447953
Methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 75600072
N-acetyl-4-fluoro-3,5-methanoproline
CID 129860102
O2-tert-butyl O3-methyl 2-azabicyclo[2.1.1]hexane-2,3-dicarboxylate
CID 129987462
Methyl 2-acetyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095287
Methyl 2-acetyl-5-hydroxy-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 45357745
methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 101367172
ethyl N-acetyl-2,4-methanoprolinate
CID 129860057
2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate
CID 134916361
Dimethyl (r,s)-1-acetylpyrrolidine-2,5-dicarboxylate
CID 139193121
Dimethyl (r,r)-1-acetylpyrrolidine-2,5-dicarboxylate
CID 139193122

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The IUPAC name of methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate (CID 137223005) is methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The canonical SMILES for methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate is COC(=O)[C@@H]1C2CC(C2)N1C(C)=O.
What is the InChIKey of methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The InChIKey is KHGKQWUPLMLNBI-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m0/s1.
What are the key properties of methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate is sourced from PubChem (CID 137223005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).