methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate

C18H19ClN2O4 — CID 156814660

IUPACmethyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C18H19ClN2O4/c1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17/h2-5,7,9,14,22H,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyXLGSTQQVNRHVDT-AWEZNQCLSA-N
MW362.81 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate

methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate (PubChem CID 156814660) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
PubChem CID156814660
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C18H19ClN2O4/c1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17/h2-5,7,9,14,22H,6,8,10-11H2,1H3/t14-/m0/s1
InChIKeyXLGSTQQVNRHVDT-AWEZNQCLSA-N
XLogP2.67
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
[5-(3-chlorophenoxy)-2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313502
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
CID 166683343
[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 156815318
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol
CID 156815464
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-methoxy-3-[(Z)-2-methoxyethenyl]-N-methylbenzamide
CID 156814821
2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413
CID 167669175
CID 167669175
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
CID 166004260
(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
CID 156815660

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate (CID 156814660) is methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate is COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.
What is the InChIKey of methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate?
The InChIKey is XLGSTQQVNRHVDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17/h2-5,7,9,14,22H,6,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate?
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate has a molecular weight of 362.81 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 156814660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).