methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H13NO3 — CID 130902061

IUPACmethyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(N)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H13NO3/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H2,11,12)/t5-,6+,7-,8+/m0/s1
InChIKeyLTMNRSNPGZTFFM-FKSUSPILSA-N
MW195.22 g/mol
LogP0.08
Rot. Bonds2

About methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130902061) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130902061
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(N)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H13NO3/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H2,11,12)/t5-,6+,7-,8+/m0/s1
InChIKeyLTMNRSNPGZTFFM-FKSUSPILSA-N
XLogP0.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130902061) is methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@H]1[C@@H](C(N)=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LTMNRSNPGZTFFM-FKSUSPILSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H2,11,12)/t5-,6+,7-,8+/m0/s1.
What are the key properties of methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130902061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).