(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C18H24ClNO5 — CID 120952644

IUPAC(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCOc1c(Cl)cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H24ClNO5/c1-4-6-25-16-14(19)7-12(8-15(16)24-5-2)17(21)20-9-11(3)13(10-20)18(22)23/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyHYCICPUOJOMZJY-DGCLKSJQSA-N
MW369.85 g/mol
LogP3.32
Rot. Bonds7

About (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952644) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952644
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCOc1c(Cl)cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OCC
InChIInChI=1S/C18H24ClNO5/c1-4-6-25-16-14(19)7-12(8-15(16)24-5-2)17(21)20-9-11(3)13(10-20)18(22)23/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyHYCICPUOJOMZJY-DGCLKSJQSA-N
XLogP3.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(3-chloro-5-ethoxy-4-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112181
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 55342942
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952644) is (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CCCOc1c(Cl)cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1OCC.
What is the InChIKey of (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HYCICPUOJOMZJY-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-4-6-25-16-14(19)7-12(8-15(16)24-5-2)17(21)20-9-11(3)13(10-20)18(22)23/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).