3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18N2O5 — CID 167827345

IUPAC3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c1-24-17(23)19-12-4-2-3-11(8-12)18-15(20)13-9-5-6-10(7-9)14(13)16(21)22/h2-6,8-10,13-14H,7H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyQRPKGNZWFCXCTD-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.33
Rot. Bonds4

About 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 167827345) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID167827345
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H18N2O5/c1-24-17(23)19-12-4-2-3-11(8-12)18-15(20)13-9-5-6-10(7-9)14(13)16(21)22/h2-6,8-10,13-14H,7H2,1H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyQRPKGNZWFCXCTD-UHFFFAOYSA-N
XLogP2.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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,2R,3S,4R)-3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124822416
(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-[(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,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-N,3-N-bis(3-methylphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3104582
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 167827345) is 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QRPKGNZWFCXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-24-17(23)19-12-4-2-3-11(8-12)18-15(20)13-9-5-6-10(7-9)14(13)16(21)22/h2-6,8-10,13-14H,7H2,1H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 167827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).