tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate

C17H24N4O5 — CID 141372206

IUPACtert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate
SMILESCOc1cc(N2CC3(CN(NC(=O)OC(C)(C)C)C3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(22)18-20-10-17(11-20)8-19(9-17)12-5-6-13(21(23)24)14(7-12)25-4/h5-7H,8-11H2,1-4H3,(H,18,22)
InChIKeyJFVKZSXMFWXMMB-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate

tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate (PubChem CID 141372206) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate
PubChem CID141372206
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate
SMILESCOc1cc(N2CC3(CN(NC(=O)OC(C)(C)C)C3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-16(2,3)26-15(22)18-20-10-17(11-20)8-19(9-17)12-5-6-13(21(23)24)14(7-12)25-4/h5-7H,8-11H2,1-4H3,(H,18,22)
InChIKeyJFVKZSXMFWXMMB-UHFFFAOYSA-N
XLogP2.17
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
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
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 129094098
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66649755
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate (CID 141372206) is tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate is COc1cc(N2CC3(CN(NC(=O)OC(C)(C)C)C3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate?
The InChIKey is JFVKZSXMFWXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-16(2,3)26-15(22)18-20-10-17(11-20)8-19(9-17)12-5-6-13(21(23)24)14(7-12)25-4/h5-7H,8-11H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate?
tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate has a molecular weight of 364.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 141372206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).