ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate

C22H27N3O2 — CID 86603664

IUPACethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-27-21(26)10-9-19-13-17(2)22(23-14-19)24-20-11-12-25(16-20)15-18-7-5-4-6-8-18/h4-10,13-14,20H,3,11-12,15-16H2,1-2H3,(H,23,24)/b10-9+/t20-/m1/s1
InChIKeyOSZYCCOYDZKJSJ-SQUSKLHYSA-N
MW365.48 g/mol
LogP3.65
Rot. Bonds7

About ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate (PubChem CID 86603664) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
PubChem CID86603664
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nameethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-27-21(26)10-9-19-13-17(2)22(23-14-19)24-20-11-12-25(16-20)15-18-7-5-4-6-8-18/h4-10,13-14,20H,3,11-12,15-16H2,1-2H3,(H,23,24)/b10-9+/t20-/m1/s1
InChIKeyOSZYCCOYDZKJSJ-SQUSKLHYSA-N
XLogP3.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
ethyl 3-[5-chloro-6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90728569
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
N-(1-benzylpyrrolidin-3-yl)-3-methylpyridin-2-amine
CID 130165925
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68960130
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate (CID 86603664) is ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(C)c1.
What is the InChIKey of ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate?
The InChIKey is OSZYCCOYDZKJSJ-SQUSKLHYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-27-21(26)10-9-19-13-17(2)22(23-14-19)24-20-11-12-25(16-20)15-18-7-5-4-6-8-18/h4-10,13-14,20H,3,11-12,15-16H2,1-2H3,(H,23,24)/b10-9+/t20-/m1/s1.
What are the key properties of ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate has a molecular weight of 365.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 86603664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).