methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C19H22N4O3 — CID 90975776

IUPACmethyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@@H]2CCN(Cc3cccc(O)c3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)6-5-15-10-21-18(11-20-15)22-16-7-8-23(13-16)12-14-3-2-4-17(24)9-14/h2-6,9-11,16,24H,7-8,12-13H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyMZIPANWPXQNDTJ-MRXNPFEDSA-N
MW354.41 g/mol
LogP2.05
Rot. Bonds6

About methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 90975776) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID90975776
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@@H]2CCN(Cc3cccc(O)c3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-26-19(25)6-5-15-10-21-18(11-20-15)22-16-7-8-23(13-16)12-14-3-2-4-17(24)9-14/h2-6,9-11,16,24H,7-8,12-13H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyMZIPANWPXQNDTJ-MRXNPFEDSA-N
XLogP2.05
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500534
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 90975776) is methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)C=Cc1cnc(N[C@@H]2CCN(Cc3cccc(O)c3)C2)cn1.
What is the InChIKey of methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is MZIPANWPXQNDTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-19(25)6-5-15-10-21-18(11-20-15)22-16-7-8-23(13-16)12-14-3-2-4-17(24)9-14/h2-6,9-11,16,24H,7-8,12-13H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 354.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 90975776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).