(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C20H25N3O3 — CID 56955230

IUPAC(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1c1ccccc1[N+](=O)[O-])[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)21-19(24)18-17-13-9-8-12(10-13)14(17)11-22(18)15-6-4-5-7-16(15)23(25)26/h4-9,12-14,17-18H,10-11H2,1-3H3,(H,21,24)/t12-,13+,14-,17+,18+/m1/s1
InChIKeyWTZULDZESKJUSS-OSARJHGOSA-N
MW355.44 g/mol
LogP3.14
Rot. Bonds3

About (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 56955230) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID56955230
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1c1ccccc1[N+](=O)[O-])[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)21-19(24)18-17-13-9-8-12(10-13)14(17)11-22(18)15-6-4-5-7-16(15)23(25)26/h4-9,12-14,17-18H,10-11H2,1-3H3,(H,21,24)/t12-,13+,14-,17+,18+/m1/s1
InChIKeyWTZULDZESKJUSS-OSARJHGOSA-N
XLogP3.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S,3aS,6aR)-2-(2-nitrophenyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 56954549
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 124844307
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95625612
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol
CID 57136502
2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
CID 171061937
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 56955230) is (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1c1ccccc1[N+](=O)[O-])[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is WTZULDZESKJUSS-OSARJHGOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)21-19(24)18-17-13-9-8-12(10-13)14(17)11-22(18)15-6-4-5-7-16(15)23(25)26/h4-9,12-14,17-18H,10-11H2,1-3H3,(H,21,24)/t12-,13+,14-,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 56955230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).