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

C19H20NO5- — CID 19181230

IUPAC(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C19H21NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1
InChIKeyOBBPNWZEIUKAPI-VDERGJSUSA-M
MW342.37 g/mol
LogP1.38
Rot. Bonds6

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

(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 19181230) has the molecular formula C19H20NO5- and a molecular weight of 342.37 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID19181230
Molecular FormulaC19H20NO5-
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C19H21NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1
InChIKeyOBBPNWZEIUKAPI-VDERGJSUSA-M
XLogP1.38
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11894830
(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11864160
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1R,2S,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11875536
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
3-[(4-propoxycarbonylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3811533
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2R,3R,4S)-3-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19181229
(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936463
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 19181230) is (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OBBPNWZEIUKAPI-VDERGJSUSA-M. The full InChI is InChI=1S/C19H21NO5/c1-2-9-25-19(24)11-5-7-14(8-6-11)20-17(21)15-12-3-4-13(10-12)16(15)18(22)23/h3-8,12-13,15-16H,2,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 19181230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).