ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate

C15H21ClN2O4 — CID 88929305

IUPACethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(Cl)cc2N(O)O)CC1
InChIInChI=1S/C15H21ClN2O4/c1-2-22-15(19)9-11-5-7-17(8-6-11)13-4-3-12(16)10-14(13)18(20)21/h3-4,10-11,20-21H,2,5-9H2,1H3
InChIKeyQZMDTPADUFGCAE-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate

ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate (PubChem CID 88929305) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate
PubChem CID88929305
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(Cl)cc2N(O)O)CC1
InChIInChI=1S/C15H21ClN2O4/c1-2-22-15(19)9-11-5-7-17(8-6-11)13-4-3-12(16)10-14(13)18(20)21/h3-4,10-11,20-21H,2,5-9H2,1H3
InChIKeyQZMDTPADUFGCAE-UHFFFAOYSA-N
XLogP3.09
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate (CID 88929305) is ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(Cl)cc2N(O)O)CC1.
What is the InChIKey of ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate?
The InChIKey is QZMDTPADUFGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-2-22-15(19)9-11-5-7-17(8-6-11)13-4-3-12(16)10-14(13)18(20)21/h3-4,10-11,20-21H,2,5-9H2,1H3.
What are the key properties of ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate?
ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate has a molecular weight of 328.80 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 88929305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).