(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H14N2O3 — CID 114091831

IUPAC(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)Nc1ccncc1
InChIInChI=1S/C14H14N2O3/c17-13(16-10-3-5-15-6-4-10)11-8-1-2-9(7-8)12(11)14(18)19/h1-6,8-9,11-12H,7H2,(H,18,19)(H,15,16,17)/t8?,9?,11-,12+/m0/s1
InChIKeyKAPJBKOPZKERBF-CHCPCTANSA-N
MW258.28 g/mol
LogP1.54
Rot. Bonds3

About (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114091831) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114091831
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)Nc1ccncc1
InChIInChI=1S/C14H14N2O3/c17-13(16-10-3-5-15-6-4-10)11-8-1-2-9(7-8)12(11)14(18)19/h1-6,8-9,11-12H,7H2,(H,18,19)(H,15,16,17)/t8?,9?,11-,12+/m0/s1
InChIKeyKAPJBKOPZKERBF-CHCPCTANSA-N
XLogP1.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1S,2R,3R,4R)-3-[(3,4-dibromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50937493
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308
(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2S,3S,4R)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555464
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114091831) is (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)Nc1ccncc1.
What is the InChIKey of (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KAPJBKOPZKERBF-CHCPCTANSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13(16-10-3-5-15-6-4-10)11-8-1-2-9(7-8)12(11)14(18)19/h1-6,8-9,11-12H,7H2,(H,18,19)(H,15,16,17)/t8?,9?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114091831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).