ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride

C19H29Cl2N3O4 — CID 86603639

IUPACethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
SMILESCCOC(=O)/C=C/c1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCNC2)nc1.Cl.Cl
InChIInChI=1S/C19H27N3O4.2ClH/c1-5-25-17(23)9-7-14-6-8-16(21-12-14)22(15-10-11-20-13-15)18(24)26-19(2,3)4;;/h6-9,12,15,20H,5,10-11,13H2,1-4H3;2*1H/b9-7+;;/t15-;;/m1../s1
InChIKeyKCVVMPVTKQVOCA-TWEGFHTGSA-N
MW434.36 g/mol
LogP3.60
Rot. Bonds5

About ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride

ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride (PubChem CID 86603639) has the molecular formula C19H29Cl2N3O4 and a molecular weight of 434.36 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
PubChem CID86603639
Molecular FormulaC19H29Cl2N3O4
Molecular Weight434.36 g/mol
Exact Mass433.15
IUPAC Nameethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
SMILESCCOC(=O)/C=C/c1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCNC2)nc1.Cl.Cl
InChIInChI=1S/C19H27N3O4.2ClH/c1-5-25-17(23)9-7-14-6-8-16(21-12-14)22(15-10-11-20-13-15)18(24)26-19(2,3)4;;/h6-9,12,15,20H,5,10-11,13H2,1-4H3;2*1H/b9-7+;;/t15-;;/m1../s1
InChIKeyKCVVMPVTKQVOCA-TWEGFHTGSA-N
XLogP3.60
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438
ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 91385805
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
ethyl 3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 90710080
(E)-3-[6-[[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965880
(E)-3-[6-[(1-butylpyrrolidin-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 69338769
3-[6-[[(3R)-1-butylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962615
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
tert-butyl N-(3-amino-4-pyridinyl)-N-pyrrolidin-3-ylcarbamate
CID 69045153
3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68966480
tert-butyl N-[5-[(6-bromo-3-propanoylquinolin-4-yl)amino]-2-pyridinyl]-N-pyrrolidin-3-ylcarbamate
CID 66715698
(E)-3-[6-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965022

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride?
The IUPAC name of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride (CID 86603639) is ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride.
What is the SMILES notation for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride?
The canonical SMILES for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride is CCOC(=O)/C=C/c1ccc(N(C(=O)OC(C)(C)C)[C@@H]2CCNC2)nc1.Cl.Cl.
What is the InChIKey of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride?
The InChIKey is KCVVMPVTKQVOCA-TWEGFHTGSA-N. The full InChI is InChI=1S/C19H27N3O4.2ClH/c1-5-25-17(23)9-7-14-6-8-16(21-12-14)22(15-10-11-20-13-15)18(24)26-19(2,3)4;;/h6-9,12,15,20H,5,10-11,13H2,1-4H3;2*1H/b9-7+;;/t15-;;/m1../s1.
What are the key properties of ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride?
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride has a molecular weight of 434.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride is sourced from PubChem (CID 86603639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).