tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate

C17H22Cl2N2O5 — CID 156798394

IUPACtert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O5/c1-16(2,3)26-14(22)10-17(23)4-6-20(7-5-17)15-12(18)8-11(21(24)25)9-13(15)19/h8-9,23H,4-7,10H2,1-3H3
InChIKeyQPZKNLUNYMKPKF-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156798394) has the molecular formula C17H22Cl2N2O5 and a molecular weight of 405.28 g/mol. Its IUPAC name is tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID156798394
Molecular FormulaC17H22Cl2N2O5
Molecular Weight405.28 g/mol
Exact Mass404.09
IUPAC Nametert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O5/c1-16(2,3)26-14(22)10-17(23)4-6-20(7-5-17)15-12(18)8-11(21(24)25)9-13(15)19/h8-9,23H,4-7,10H2,1-3H3
InChIKeyQPZKNLUNYMKPKF-UHFFFAOYSA-N
XLogP3.96
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate (CID 156798394) is tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is QPZKNLUNYMKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O5/c1-16(2,3)26-14(22)10-17(23)4-6-20(7-5-17)15-12(18)8-11(21(24)25)9-13(15)19/h8-9,23H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 405.28 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156798394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).