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

C15H19NO3 — CID 109375335

IUPAC(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCC2CO)cc1
InChIInChI=1S/C15H19NO3/c17-11-14-2-1-9-16(14)10-13-5-3-12(4-6-13)7-8-15(18)19/h3-8,14,17H,1-2,9-11H2,(H,18,19)/b8-7+
InChIKeyXQWBOEJMKYNSSX-BQYQJAHWSA-N
MW261.32 g/mol
LogP1.74
Rot. Bonds5

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

(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375335) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID109375335
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCC2CO)cc1
InChIInChI=1S/C15H19NO3/c17-11-14-2-1-9-16(14)10-13-5-3-12(4-6-13)7-8-15(18)19/h3-8,14,17H,1-2,9-11H2,(H,18,19)/b8-7+
InChIKeyXQWBOEJMKYNSSX-BQYQJAHWSA-N
XLogP1.74
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909426
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 110166541
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183044
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid (CID 109375335) is (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCCC2CO)cc1.
What is the InChIKey of (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XQWBOEJMKYNSSX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c17-11-14-2-1-9-16(14)10-13-5-3-12(4-6-13)7-8-15(18)19/h3-8,14,17H,1-2,9-11H2,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).