4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H22N2O7 — CID 123879038

IUPAC4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)Oc1cc([N+](=O)[O-])c(C2=CCN(C(=O)O)CC2)cc1C1CCCC1
InChIInChI=1S/C19H22N2O7/c1-27-19(24)28-17-11-16(21(25)26)14(10-15(17)12-4-2-3-5-12)13-6-8-20(9-7-13)18(22)23/h6,10-12H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyZPXIOPUTJVRARH-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.16
Rot. Bonds4

About 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 123879038) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID123879038
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)Oc1cc([N+](=O)[O-])c(C2=CCN(C(=O)O)CC2)cc1C1CCCC1
InChIInChI=1S/C19H22N2O7/c1-27-19(24)28-17-11-16(21(25)26)14(10-15(17)12-4-2-3-5-12)13-6-8-20(9-7-13)18(22)23/h6,10-12H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyZPXIOPUTJVRARH-UHFFFAOYSA-N
XLogP4.16
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.16
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174992840
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141433423
N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]formamide
CID 121269095
tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
CID 159218997
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 68554686
tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146483162
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 123879038) is 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)Oc1cc([N+](=O)[O-])c(C2=CCN(C(=O)O)CC2)cc1C1CCCC1.
What is the InChIKey of 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is ZPXIOPUTJVRARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-27-19(24)28-17-11-16(21(25)26)14(10-15(17)12-4-2-3-5-12)13-6-8-20(9-7-13)18(22)23/h6,10-12H,2-5,7-9H2,1H3,(H,22,23).
What are the key properties of 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 123879038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).