tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate

C25H38N4O5 — CID 164853522

IUPACtert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCC3(CC2)CCN(C2CN(C(=O)OC(C)(C)C)C2)CC3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H38N4O5/c1-18-14-21(29(31)32)22(33-5)15-20(18)27-12-8-25(9-13-27)6-10-26(11-7-25)19-16-28(17-19)23(30)34-24(2,3)4/h14-15,19H,6-13,16-17H2,1-5H3
InChIKeyRKCYTVXQJJJLPE-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate (PubChem CID 164853522) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
PubChem CID164853522
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Nametert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
SMILESCOc1cc(N2CCC3(CC2)CCN(C2CN(C(=O)OC(C)(C)C)C2)CC3)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H38N4O5/c1-18-14-21(29(31)32)22(33-5)15-20(18)27-12-8-25(9-13-27)6-10-26(11-7-25)19-16-28(17-19)23(30)34-24(2,3)4/h14-15,19H,6-13,16-17H2,1-5H3
InChIKeyRKCYTVXQJJJLPE-UHFFFAOYSA-N
XLogP4.21
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate (CID 164853522) is tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate is COc1cc(N2CCC3(CC2)CCN(C2CN(C(=O)OC(C)(C)C)C2)CC3)c(C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate?
The InChIKey is RKCYTVXQJJJLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-18-14-21(29(31)32)22(33-5)15-20(18)27-12-8-25(9-13-27)6-10-26(11-7-25)19-16-28(17-19)23(30)34-24(2,3)4/h14-15,19H,6-13,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164853522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).