ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate

C16H21Cl2NO3 — CID 154170184

IUPACethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC(O)(c2ccc(Cl)c(Cl)c2)CC1C(C)C
InChIInChI=1S/C16H21Cl2NO3/c1-4-22-15(20)19-9-16(21,8-14(19)10(2)3)11-5-6-12(17)13(18)7-11/h5-7,10,14,21H,4,8-9H2,1-3H3
InChIKeyAAVXQWXPOKTKMC-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.07
Rot. Bonds3

About ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate

ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 154170184) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID154170184
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC(O)(c2ccc(Cl)c(Cl)c2)CC1C(C)C
InChIInChI=1S/C16H21Cl2NO3/c1-4-22-15(20)19-9-16(21,8-14(19)10(2)3)11-5-6-12(17)13(18)7-11/h5-7,10,14,21H,4,8-9H2,1-3H3
InChIKeyAAVXQWXPOKTKMC-UHFFFAOYSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate (CID 154170184) is ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate is CCOC(=O)N1CC(O)(c2ccc(Cl)c(Cl)c2)CC1C(C)C.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is AAVXQWXPOKTKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-4-22-15(20)19-9-16(21,8-14(19)10(2)3)11-5-6-12(17)13(18)7-11/h5-7,10,14,21H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 346.25 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154170184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).