(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C16H21NO4 — CID 103537617

IUPAC(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOC1CN(Cc2cccc(/C=C/C(=O)O)c2)CC1OC
InChIInChI=1S/C16H21NO4/c1-20-14-10-17(11-15(14)21-2)9-13-5-3-4-12(8-13)6-7-16(18)19/h3-8,14-15H,9-11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVLBUTBNMFFJZHU-VOTSOKGWSA-N
MW291.35 g/mol
LogP1.63
Rot. Bonds6

About (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 103537617) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID103537617
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCOC1CN(Cc2cccc(/C=C/C(=O)O)c2)CC1OC
InChIInChI=1S/C16H21NO4/c1-20-14-10-17(11-15(14)21-2)9-13-5-3-4-12(8-13)6-7-16(18)19/h3-8,14-15H,9-11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVLBUTBNMFFJZHU-VOTSOKGWSA-N
XLogP1.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76906400
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77099040
3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79012199
3-[3-[[(3S,5R)-3,5-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 91360887
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
CID 76908772
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 103537617) is (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is COC1CN(Cc2cccc(/C=C/C(=O)O)c2)CC1OC.
What is the InChIKey of (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is VLBUTBNMFFJZHU-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14-10-17(11-15(14)21-2)9-13-5-3-4-12(8-13)6-7-16(18)19/h3-8,14-15H,9-11H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).