tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

C14H23NO2 — CID 158704301

IUPACtert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)12-10-6-7-11(8-10)15(12)13(16)17-14(3,4)5/h10-12H,1,6-8H2,2-5H3/t10-,11+,12+/m0/s1
InChIKeyIHXRKZUZZXCGPU-QJPTWQEYSA-N
MW237.34 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158704301) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158704301
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)12-10-6-7-11(8-10)15(12)13(16)17-14(3,4)5/h10-12H,1,6-8H2,2-5H3/t10-,11+,12+/m0/s1
InChIKeyIHXRKZUZZXCGPU-QJPTWQEYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938907
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430709
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 158704301) is tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is C=C(C)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IHXRKZUZZXCGPU-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)12-10-6-7-11(8-10)15(12)13(16)17-14(3,4)5/h10-12H,1,6-8H2,2-5H3/t10-,11+,12+/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158704301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).