tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

C14H23NO2 — CID 101497807

IUPACtert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)C[C@@H]2CCC[C@H]12
InChIInChI=1S/C14H23NO2/c1-10-8-15(13(16)17-14(2,3)4)9-11-6-5-7-12(10)11/h11-12H,1,5-9H2,2-4H3/t11-,12+/m0/s1
InChIKeyDYXQMOVACLTSJE-NWDGAFQWSA-N
MW237.34 g/mol
LogP3.21
Rot. Bonds

About tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (PubChem CID 101497807) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
PubChem CID101497807
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)C[C@@H]2CCC[C@H]12
InChIInChI=1S/C14H23NO2/c1-10-8-15(13(16)17-14(2,3)4)9-11-6-5-7-12(10)11/h11-12H,1,5-9H2,2-4H3/t11-,12+/m0/s1
InChIKeyDYXQMOVACLTSJE-NWDGAFQWSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
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CID 97111748
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
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tert-butyl 3-methylideneazetidine-1-carboxylate
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tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (CID 101497807) is tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is C=C1CN(C(=O)OC(C)(C)C)C[C@@H]2CCC[C@H]12.
What is the InChIKey of tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The InChIKey is DYXQMOVACLTSJE-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO2/c1-10-8-15(13(16)17-14(2,3)4)9-11-6-5-7-12(10)11/h11-12H,1,5-9H2,2-4H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aR)-4-methylidene-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is sourced from PubChem (CID 101497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).