(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C19H20N2O4 — CID 120952979

IUPAC(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(OCc3ccncc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O4/c1-13-10-21(11-17(13)19(23)24)18(22)15-2-4-16(5-3-15)25-12-14-6-8-20-9-7-14/h2-9,13,17H,10-12H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyRKVJFTXZQOTHDH-CXAGYDPISA-N
MW340.38 g/mol
LogP2.45
Rot. Bonds5

About (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952979) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952979
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(OCc3ccncc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O4/c1-13-10-21(11-17(13)19(23)24)18(22)15-2-4-16(5-3-15)25-12-14-6-8-20-9-7-14/h2-9,13,17H,10-12H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyRKVJFTXZQOTHDH-CXAGYDPISA-N
XLogP2.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(pyridin-4-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349671
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952218
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 120952979) is (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(OCc3ccncc3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RKVJFTXZQOTHDH-CXAGYDPISA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13-10-21(11-17(13)19(23)24)18(22)15-2-4-16(5-3-15)25-12-14-6-8-20-9-7-14/h2-9,13,17H,10-12H2,1H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).