(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H23N2O4- — CID 50936463

IUPAC(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H24N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h4-9,14-15,17-18H,1-3,10-12H2,(H,22,24)(H,26,27)/p-1/t14-,15+,17+,18+/m0/s1
InChIKeyLHQSXNQSQNPTRT-BURFUSLBSA-M
MW367.43 g/mol
LogP1.44
Rot. Bonds4

About (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 50936463) has the molecular formula C21H23N2O4- and a molecular weight of 367.43 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID50936463
Molecular FormulaC21H23N2O4-
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H24N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h4-9,14-15,17-18H,1-3,10-12H2,(H,22,24)(H,26,27)/p-1/t14-,15+,17+,18+/m0/s1
InChIKeyLHQSXNQSQNPTRT-BURFUSLBSA-M
XLogP1.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40636044
(1S,2S,3S,4R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98271082
(1R,2S,3R,4S)-3-[(4-hydroxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11906785
(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,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016
(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 94065357
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(2R,3R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520191
3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17374583
(1R,2S,3R,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11894830

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 50936463) is (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LHQSXNQSQNPTRT-BURFUSLBSA-M. The full InChI is InChI=1S/C21H24N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h4-9,14-15,17-18H,1-3,10-12H2,(H,22,24)(H,26,27)/p-1/t14-,15+,17+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 50936463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).