ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate

C17H24N2O5 — CID 73332916

IUPACethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1(C[N+](=O)[O-])CCN(CCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5/c1-2-23-16(20)24-17(14-19(21)22)9-12-18(13-10-17)11-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyPVOBJQCZASFNPN-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.51
Rot. Bonds7

About ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate

ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate (PubChem CID 73332916) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate
PubChem CID73332916
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1(C[N+](=O)[O-])CCN(CCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5/c1-2-23-16(20)24-17(14-19(21)22)9-12-18(13-10-17)11-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyPVOBJQCZASFNPN-UHFFFAOYSA-N
XLogP2.51
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
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 ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate?
The IUPAC name of ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate (CID 73332916) is ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate is CCOC(=O)OC1(C[N+](=O)[O-])CCN(CCc2ccccc2)CC1.
What is the InChIKey of ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate?
The InChIKey is PVOBJQCZASFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-2-23-16(20)24-17(14-19(21)22)9-12-18(13-10-17)11-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate?
ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate has a molecular weight of 336.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-yl] carbonate is sourced from PubChem (CID 73332916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).