(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C14H21NO4 — CID 146565095

IUPAC(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=C1C[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C14H21NO4/c1-8-7-9-5-6-10(8)15(11(9)12(16)17)13(18)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyYHHZKBUVSJPUPE-VWYCJHECSA-N
MW267.32 g/mol
LogP2.42
Rot. Bonds1

About (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 146565095) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID146565095
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=C1C[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C14H21NO4/c1-8-7-9-5-6-10(8)15(11(9)12(16)17)13(18)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyYHHZKBUVSJPUPE-VWYCJHECSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129108141
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151711823
3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 16741278
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149019720
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azatricyclo[3.1.0.02,6]hexane-4-carboxylic acid
CID 123978126

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 146565095) is (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is C=C1C[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)[C@@H]2C(=O)O.
What is the InChIKey of (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is YHHZKBUVSJPUPE-VWYCJHECSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-7-9-5-6-10(8)15(11(9)12(16)17)13(18)19-14(2,3)4/h9-11H,1,5-7H2,2-4H3,(H,16,17)/t9-,10+,11+/m1/s1.
What are the key properties of (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 146565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).