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

C9H11NO3 — CID 7218089

IUPAC(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t4-,5-,6+,7+/m1/s1
InChIKeyJVBMCNHIFPWAOF-JWXFUTCRSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds2

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

(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 7218089) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID7218089
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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)/t4-,5-,6+,7+/m1/s1
InChIKeyJVBMCNHIFPWAOF-JWXFUTCRSA-N
XLogP-0.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 7218089) is (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid 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-carboxylic acid?
The InChIKey is JVBMCNHIFPWAOF-JWXFUTCRSA-N. 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)/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-carboxylic acid?
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 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-carboxylic acid is sourced from PubChem (CID 7218089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).