tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H21NO3 — CID 149019720

IUPACtert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(C)=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-8-6-10-7-11(8)12(9(2)16)15(10)13(17)18-14(3,4)5/h10-12H,1,6-7H2,2-5H3/t10-,11-,12-/m1/s1
InChIKeyQDFQLVVPXMNJMS-IJLUTSLNSA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 149019720) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID149019720
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C1C[C@@H]2C[C@H]1[C@@H](C(C)=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-8-6-10-7-11(8)12(9(2)16)15(10)13(17)18-14(3,4)5/h10-12H,1,6-7H2,2-5H3/t10-,11-,12-/m1/s1
InChIKeyQDFQLVVPXMNJMS-IJLUTSLNSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
(1S,3S,4R)-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565095
tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938907
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 149019720) is tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate is C=C1C[C@@H]2C[C@H]1[C@@H](C(C)=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QDFQLVVPXMNJMS-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-6-10-7-11(8)12(9(2)16)15(10)13(17)18-14(3,4)5/h10-12H,1,6-7H2,2-5H3/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4R)-3-acetyl-5-methylidene-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 149019720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).