tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate

C18H27N3O5 — CID 133395523

IUPACtert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
SMILESCOc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O5/c1-12-10-13(19-17(22)26-18(2,3)4)8-9-20(12)14-6-7-15(21(23)24)16(11-14)25-5/h6-7,11-13H,8-10H2,1-5H3,(H,19,22)
InChIKeySUMJCWPUHOGRCA-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate (PubChem CID 133395523) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
PubChem CID133395523
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
SMILESCOc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O5/c1-12-10-13(19-17(22)26-18(2,3)4)8-9-20(12)14-6-7-15(21(23)24)16(11-14)25-5/h6-7,11-13H,8-10H2,1-5H3,(H,19,22)
InChIKeySUMJCWPUHOGRCA-UHFFFAOYSA-N
XLogP3.49
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate (CID 133395523) is tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate is COc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate?
The InChIKey is SUMJCWPUHOGRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-12-10-13(19-17(22)26-18(2,3)4)8-9-20(12)14-6-7-15(21(23)24)16(11-14)25-5/h6-7,11-13H,8-10H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 133395523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).