methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate

C18H19ClN2O3 — CID 166270839

IUPACmethyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)cn1
InChIInChI=1S/C18H19ClN2O3/c1-23-18(22)17-6-5-13(10-20-17)11-21-8-7-16(12-21)24-15-4-2-3-14(19)9-15/h2-6,9-10,16H,7-8,11-12H2,1H3/t16-/m1/s1
InChIKeyAJJSOUWMIRQTBE-MRXNPFEDSA-N
MW346.81 g/mol
LogP3.17
Rot. Bonds5

About methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate

methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 166270839) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID166270839
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)cn1
InChIInChI=1S/C18H19ClN2O3/c1-23-18(22)17-6-5-13(10-20-17)11-21-8-7-16(12-21)24-15-4-2-3-14(19)9-15/h2-6,9-10,16H,7-8,11-12H2,1H3/t16-/m1/s1
InChIKeyAJJSOUWMIRQTBE-MRXNPFEDSA-N
XLogP3.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methoxypyrrolidin-1-yl)methyl]-N-methylpyridine-2-carboxamide
CID 171490318
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120993629
methyl 4-[[4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl]methyl]benzoate
CID 24791164
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
4-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]oxypyridine
CID 97236462
2-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]oxy-5-methoxypyrimidine
CID 163346232

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate (CID 166270839) is methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)cn1.
What is the InChIKey of methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is AJJSOUWMIRQTBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-23-18(22)17-6-5-13(10-20-17)11-21-8-7-16(12-21)24-15-4-2-3-14(19)9-15/h2-6,9-10,16H,7-8,11-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 166270839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).