methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate

C15H20ClNO4 — CID 115971584

IUPACmethyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-20-15(19)14-9-12(18)10-17(14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,18H,2,7-10H2,1H3
InChIKeyRBVRULAFFYEMBQ-UHFFFAOYSA-N
MW313.78 g/mol
LogP1.72
Rot. Bonds6

About methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971584) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971584
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-20-15(19)14-9-12(18)10-17(14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,18H,2,7-10H2,1H3
InChIKeyRBVRULAFFYEMBQ-UHFFFAOYSA-N
XLogP1.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 115971584) is methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CCCOc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RBVRULAFFYEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-20-15(19)14-9-12(18)10-17(14)7-2-8-21-13-5-3-11(16)4-6-13/h3-6,12,14,18H,2,7-10H2,1H3.
What are the key properties of methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 313.78 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).