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

C20H22N2O4 — CID 94065357

IUPAC(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H22N2O4/c23-18(16-12-6-7-13(10-12)17(16)20(25)26)21-15-5-3-4-14(11-15)19(24)22-8-1-2-9-22/h3-7,11-13,16-17H,1-2,8-10H2,(H,21,23)(H,25,26)/t12-,13+,16-,17+/m1/s1
InChIKeyLEWOZDUSGKCEJF-GFOFROLCSA-N
MW354.41 g/mol
LogP2.38
Rot. Bonds4

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

(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 94065357) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID94065357
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H22N2O4/c23-18(16-12-6-7-13(10-12)17(16)20(25)26)21-15-5-3-4-14(11-15)19(24)22-8-1-2-9-22/h3-7,11-13,16-17H,1-2,8-10H2,(H,21,23)(H,25,26)/t12-,13+,16-,17+/m1/s1
InChIKeyLEWOZDUSGKCEJF-GFOFROLCSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.38
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

(1S,2R,3R,4R)-3-[(3-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6553098
(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,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,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
(1S,6R)-6-[[3-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080168
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936463

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 94065357) is (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LEWOZDUSGKCEJF-GFOFROLCSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-18(16-12-6-7-13(10-12)17(16)20(25)26)21-15-5-3-4-14(11-15)19(24)22-8-1-2-9-22/h3-7,11-13,16-17H,1-2,8-10H2,(H,21,23)(H,25,26)/t12-,13+,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 94065357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).