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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Related Compounds

methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate
CID 115971528
methyl 4-hydroxy-1-(3-methoxypropyl)pyrrolidine-2-carboxylate
CID 72691020
methyl 4-hydroxy-1-(4-hydroxybutyl)pyrrolidine-2-carboxylate
CID 112632967
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate
CID 145414785
methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99706083
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl 4-hydroxy-1-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate
CID 112632826
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503

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).