(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H22N2O6 — CID 7499661

IUPAC(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C
InChIInChI=1S/C19H22N2O6/c1-9(2)15-11-5-6-12(15)17(19(23)24)16(11)18(22)20-13-8-10(21(25)26)4-7-14(13)27-3/h4,7-8,11-12,16-17H,5-6H2,1-3H3,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1
InChIKeyPEOHBSSDDBSWLW-SYWGBEHUSA-N
MW374.39 g/mol
LogP3.24
Rot. Bonds5

About (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 7499661) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID7499661
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C
InChIInChI=1S/C19H22N2O6/c1-9(2)15-11-5-6-12(15)17(19(23)24)16(11)18(22)20-13-8-10(21(25)26)4-7-14(13)27-3/h4,7-8,11-12,16-17H,5-6H2,1-3H3,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1
InChIKeyPEOHBSSDDBSWLW-SYWGBEHUSA-N
XLogP3.24
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715609
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5149816
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2-methoxy-5-nitrophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152327
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
2-amino-N-(2-methoxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 64822909
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714092
(3S)-N-(2-methoxy-5-nitrophenyl)-2-oxopiperidine-3-carboxamide
CID 1121382
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 7499661) is (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PEOHBSSDDBSWLW-SYWGBEHUSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-9(2)15-11-5-6-12(15)17(19(23)24)16(11)18(22)20-13-8-10(21(25)26)4-7-14(13)27-3/h4,7-8,11-12,16-17H,5-6H2,1-3H3,(H,20,22)(H,23,24)/t11-,12-,16-,17-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 7499661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).