methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C13H19NO3 — CID 97036385

IUPACmethyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@]1(C(N)=O)C2
InChIInChI=1S/C13H19NO3/c1-8-11(2,3)13(10(16)17-4)6-5-12(8,7-13)9(14)15/h1,5-7H2,2-4H3,(H2,14,15)/t12-,13-/m0/s1
InChIKeyXEESCGPKDXISPX-STQMWFEESA-N
MW237.30 g/mol
LogP1.40
Rot. Bonds2

About methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 97036385) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID97036385
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@]1(C(N)=O)C2
InChIInChI=1S/C13H19NO3/c1-8-11(2,3)13(10(16)17-4)6-5-12(8,7-13)9(14)15/h1,5-7H2,2-4H3,(H2,14,15)/t12-,13-/m0/s1
InChIKeyXEESCGPKDXISPX-STQMWFEESA-N
XLogP1.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.40
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 (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 97036385) is methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@]1(C(N)=O)C2.
What is the InChIKey of methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XEESCGPKDXISPX-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-11(2,3)13(10(16)17-4)6-5-12(8,7-13)9(14)15/h1,5-7H2,2-4H3,(H2,14,15)/t12-,13-/m0/s1.
What are the key properties of methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-4-carbamoyl-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 97036385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).