tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate

C20H28N2O4 — CID 123292903

IUPACtert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate
SMILESCC1CCC(C(=O)OC(C)(C)C)=CCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O4/c1-15-10-11-17(19(23)26-20(2,3)4)8-6-12-21(15)14-16-7-5-9-18(13-16)22(24)25/h5,7-9,13,15H,6,10-12,14H2,1-4H3
InChIKeyGYWGAVYVQQRGJU-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate

tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate (PubChem CID 123292903) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate
PubChem CID123292903
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate
SMILESCC1CCC(C(=O)OC(C)(C)C)=CCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O4/c1-15-10-11-17(19(23)26-20(2,3)4)8-6-12-21(15)14-16-7-5-9-18(13-16)22(24)25/h5,7-9,13,15H,6,10-12,14H2,1-4H3
InChIKeyGYWGAVYVQQRGJU-UHFFFAOYSA-N
XLogP4.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium
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methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
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1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
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1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate?
The IUPAC name of tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate (CID 123292903) is tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate is CC1CCC(C(=O)OC(C)(C)C)=CCCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate?
The InChIKey is GYWGAVYVQQRGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-10-11-17(19(23)26-20(2,3)4)8-6-12-21(15)14-16-7-5-9-18(13-16)22(24)25/h5,7-9,13,15H,6,10-12,14H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate?
tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate is sourced from PubChem (CID 123292903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).