(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid

C18H18ClNO4 — CID 67537426

IUPAC(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](COc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H18ClNO4/c19-14-4-6-15(7-5-14)24-17-3-1-2-16(10-17)23-12-13-8-9-20(11-13)18(21)22/h1-7,10,13H,8-9,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyAKFOYPJFQIWXNC-ZDUSSCGKSA-N
MW347.80 g/mol
LogP4.51
Rot. Bonds5

About (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67537426) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID67537426
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](COc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H18ClNO4/c19-14-4-6-15(7-5-14)24-17-3-1-2-16(10-17)23-12-13-8-9-20(11-13)18(21)22/h1-7,10,13H,8-9,11-12H2,(H,21,22)/t13-/m0/s1
InChIKeyAKFOYPJFQIWXNC-ZDUSSCGKSA-N
XLogP4.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 129020653
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(3-chlorophenoxy)phenyl]methanone
CID 124612110
3-[2-[3-[(5-chloro-2-pyridinyl)oxy]phenoxy]ethyl]azetidine-1-carboxylic acid
CID 67536505
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
CID 126782744
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
(3S)-3-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 137364287
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
[3-(4-chlorophenoxy)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023421
N-[4-(3-methoxyphenoxy)phenyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136534290

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 67537426) is (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](COc2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AKFOYPJFQIWXNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-14-4-6-15(7-5-14)24-17-3-1-2-16(10-17)23-12-13-8-9-20(11-13)18(21)22/h1-7,10,13H,8-9,11-12H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67537426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).