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

C9H10NO3- — CID 7218088

IUPAC(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13)/p-1/t4-,5-,6+,7+/m1/s1
InChIKeyJVBMCNHIFPWAOF-JWXFUTCRSA-M
MW180.18 g/mol
LogP-1.34
Rot. Bonds2

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

(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 7218088) has the molecular formula C9H10NO3- and a molecular weight of 180.18 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID7218088
Molecular FormulaC9H10NO3-
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13)/p-1/t4-,5-,6+,7+/m1/s1
InChIKeyJVBMCNHIFPWAOF-JWXFUTCRSA-M
XLogP-1.34
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 7218088) is (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate is NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JVBMCNHIFPWAOF-JWXFUTCRSA-M. The full InChI is InChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13)/p-1/t4-,5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 180.18 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 7218088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).