(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H21NO3 — CID 124747079

IUPAC(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H21NO3/c18-15(17-12-6-8-1-2-9(12)5-8)13-10-3-4-11(7-10)14(13)16(19)20/h3-4,8-14H,1-2,5-7H2,(H,17,18)(H,19,20)/t8-,9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyPMVSUYJXXTXMHW-LTXOWMNZSA-N
MW275.35 g/mol
LogP1.81
Rot. Bonds3

About (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124747079) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124747079
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H21NO3/c18-15(17-12-6-8-1-2-9(12)5-8)13-10-3-4-11(7-10)14(13)16(19)20/h3-4,8-14H,1-2,5-7H2,(H,17,18)(H,19,20)/t8-,9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyPMVSUYJXXTXMHW-LTXOWMNZSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124747079) is (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PMVSUYJXXTXMHW-LTXOWMNZSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(17-12-6-8-1-2-9(12)5-8)13-10-3-4-11(7-10)14(13)16(19)20/h3-4,8-14H,1-2,5-7H2,(H,17,18)(H,19,20)/t8-,9-,10-,11-,12+,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124747079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).