(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C18H25NO6 — CID 120953288

IUPAC(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-11-9-19(10-13(11)18(21)22)16(20)6-5-12-7-14(23-2)17(25-4)15(8-12)24-3/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyFAEMLBFBZSJRKE-DGCLKSJQSA-N
MW351.40 g/mol
LogP1.82
Rot. Bonds7

About (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953288) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953288
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-11-9-19(10-13(11)18(21)22)16(20)6-5-12-7-14(23-2)17(25-4)15(8-12)24-3/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyFAEMLBFBZSJRKE-DGCLKSJQSA-N
XLogP1.82
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 72696254
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505978
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 119622600
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120953288) is (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is COc1cc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FAEMLBFBZSJRKE-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H25NO6/c1-11-9-19(10-13(11)18(21)22)16(20)6-5-12-7-14(23-2)17(25-4)15(8-12)24-3/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).