4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid

C19H22N2O7 — CID 171968558

IUPAC4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(C(=O)O)cc3[N+](=O)[O-])CC1COC2
InChIInChI=1S/C19H22N2O7/c1-19(2,3)28-18(24)20-13-6-12(7-14(20)10-27-9-13)15-5-4-11(17(22)23)8-16(15)21(25)26/h4-6,8,13-14H,7,9-10H2,1-3H3,(H,22,23)
InChIKeyUUJOPOPAYCTSFQ-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.08
Rot. Bonds3

About 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid

4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid (PubChem CID 171968558) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
PubChem CID171968558
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(C(=O)O)cc3[N+](=O)[O-])CC1COC2
InChIInChI=1S/C19H22N2O7/c1-19(2,3)28-18(24)20-13-6-12(7-14(20)10-27-9-13)15-5-4-11(17(22)23)8-16(15)21(25)26/h4-6,8,13-14H,7,9-10H2,1-3H3,(H,22,23)
InChIKeyUUJOPOPAYCTSFQ-UHFFFAOYSA-N
XLogP3.08
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
tert-butyl 7-(4-cyano-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970698
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970682
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405
tert-butyl 7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970346
tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968898
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970613
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972231

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid (CID 171968558) is 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid is CC(C)(C)OC(=O)N1C2C=C(c3ccc(C(=O)O)cc3[N+](=O)[O-])CC1COC2.
What is the InChIKey of 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid?
The InChIKey is UUJOPOPAYCTSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-19(2,3)28-18(24)20-13-6-12(7-14(20)10-27-9-13)15-5-4-11(17(22)23)8-16(15)21(25)26/h4-6,8,13-14H,7,9-10H2,1-3H3,(H,22,23).
What are the key properties of 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid?
4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid has a molecular weight of 390.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 171968558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).