(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide

C16H18N2O4 — CID 98186911

IUPAC(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCOc1ccc(NC(=O)C2[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4/c1-22-10-4-5-11(12(7-10)18(20)21)17-16(19)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-15H,2-3,6H2,1H3,(H,17,19)/t8-,9-,13-,14+,15?/m1/s1
InChIKeyYPTDBYJLHWDOGN-RTFANVGBSA-N
MW302.33 g/mol
LogP2.83
Rot. Bonds4

About (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide

(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 98186911) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID98186911
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCOc1ccc(NC(=O)C2[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4/c1-22-10-4-5-11(12(7-10)18(20)21)17-16(19)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-15H,2-3,6H2,1H3,(H,17,19)/t8-,9-,13-,14+,15?/m1/s1
InChIKeyYPTDBYJLHWDOGN-RTFANVGBSA-N
XLogP2.83
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
2-amino-N-(4-methoxy-2-nitrophenyl)cyclopentane-1-carboxamide
CID 64823152
N-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-2-carboxamide
CID 114423073
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
1-(3-chlorophenyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 17152952
2-hydroxyimino-N-(4-methoxy-2-nitrophenyl)acetamide
CID 23255692
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
N-(4-methoxy-2-nitrophenyl)-3-methyloxetane-3-carboxamide
CID 146022348
1-(2-chlorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 17223356

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide (CID 98186911) is (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide is COc1ccc(NC(=O)C2[C@@H]3[C@@H]4CC[C@H](C4)[C@H]23)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is YPTDBYJLHWDOGN-RTFANVGBSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-10-4-5-11(12(7-10)18(20)21)17-16(19)15-13-8-2-3-9(6-8)14(13)15/h4-5,7-9,13-15H,2-3,6H2,1H3,(H,17,19)/t8-,9-,13-,14+,15?/m1/s1.
What are the key properties of (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide?
(1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-N-(4-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 98186911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).