(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15N2O6- — CID 18389197

IUPAC(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H16N2O6/c1-24-12-5-4-10(18(22)23)7-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)/p-1/t8-,9-,13-,14-/m0/s1
InChIKeyAQJMIPJCUWITQP-WBRVRECLSA-M
MW331.30 g/mol
LogP0.73
Rot. Bonds5

About (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389197) has the molecular formula C16H15N2O6- and a molecular weight of 331.30 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389197
Molecular FormulaC16H15N2O6-
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H16N2O6/c1-24-12-5-4-10(18(22)23)7-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)/p-1/t8-,9-,13-,14-/m0/s1
InChIKeyAQJMIPJCUWITQP-WBRVRECLSA-M
XLogP0.73
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,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
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2R,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715609
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 7499661
(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922473
(1R,2S,3R,4R)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557923
4-methoxy-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 61214015
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-amino-N-(2-methoxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 64822909

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389197) is (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AQJMIPJCUWITQP-WBRVRECLSA-M. The full InChI is InChI=1S/C16H16N2O6/c1-24-12-5-4-10(18(22)23)7-11(12)17-15(19)13-8-2-3-9(6-8)14(13)16(20)21/h2-5,7-9,13-14H,6H2,1H3,(H,17,19)(H,20,21)/p-1/t8-,9-,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).