ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate

C27H35N3O8 — CID 57321609

IUPACethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate
SMILESCCOC(=O)Cc1c(OCC(O)CN2CCC(COc3ccc(CC(N)=O)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H35N3O8/c1-2-36-27(33)15-23-24(30(34)35)4-3-5-25(23)38-18-21(31)16-29-12-10-20(11-13-29)17-37-22-8-6-19(7-9-22)14-26(28)32/h3-9,20-21,31H,2,10-18H2,1H3,(H2,28,32)
InChIKeyJBCDKKCWMNDPIL-UHFFFAOYSA-N
MW529.59 g/mol
LogP2.26
Rot. Bonds14

About ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate

ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate (PubChem CID 57321609) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate
PubChem CID57321609
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC Nameethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate
SMILESCCOC(=O)Cc1c(OCC(O)CN2CCC(COc3ccc(CC(N)=O)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H35N3O8/c1-2-36-27(33)15-23-24(30(34)35)4-3-5-25(23)38-18-21(31)16-29-12-10-20(11-13-29)17-37-22-8-6-19(7-9-22)14-26(28)32/h3-9,20-21,31H,2,10-18H2,1H3,(H2,28,32)
InChIKeyJBCDKKCWMNDPIL-UHFFFAOYSA-N
XLogP2.26
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate (CID 57321609) is ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate is CCOC(=O)Cc1c(OCC(O)CN2CCC(COc3ccc(CC(N)=O)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate?
The InChIKey is JBCDKKCWMNDPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O8/c1-2-36-27(33)15-23-24(30(34)35)4-3-5-25(23)38-18-21(31)16-29-12-10-20(11-13-29)17-37-22-8-6-19(7-9-22)14-26(28)32/h3-9,20-21,31H,2,10-18H2,1H3,(H2,28,32).
What are the key properties of ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate?
ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate has a molecular weight of 529.59 g/mol, XLogP of 2.26, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[4-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]piperidin-1-yl]-2-hydroxypropoxy]-6-nitrophenyl]acetate is sourced from PubChem (CID 57321609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).