(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

C18H18N2O4 — CID 119365774

IUPAC(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C18H18N2O4/c21-17(20-11-1-2-16(20)18(22)23)14-3-5-15(6-4-14)24-12-13-7-9-19-10-8-13/h3-10,16H,1-2,11-12H2,(H,22,23)/t16-/m0/s1
InChIKeyKSFRGDDXVTXXFW-INIZCTEOSA-N
MW326.35 g/mol
LogP2.35
Rot. Bonds5

About (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365774) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365774
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C18H18N2O4/c21-17(20-11-1-2-16(20)18(22)23)14-3-5-15(6-4-14)24-12-13-7-9-19-10-8-13/h3-10,16H,1-2,11-12H2,(H,22,23)/t16-/m0/s1
InChIKeyKSFRGDDXVTXXFW-INIZCTEOSA-N
XLogP2.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
(2S)-1-[4-(pyridin-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125147794
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
1-[4-(pyridin-4-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349671
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 126769558
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
(2R)-2-hydroxy-2-[(2S)-1-(4-phenylmethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 18635784
(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952979

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 119365774) is (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccc(OCc2ccncc2)cc1.
What is the InChIKey of (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KSFRGDDXVTXXFW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(20-11-1-2-16(20)18(22)23)14-3-5-15(6-4-14)24-12-13-7-9-19-10-8-13/h3-10,16H,1-2,11-12H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).