methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate

C12H20N4O2 — CID 145289747

IUPACmethyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate
SMILES[H]/N=C/C(C(=O)OC)=C(\C)[C@@H]1CC1/C(N)=C/N(C)N
InChIInChI=1S/C12H20N4O2/c1-7(10(5-13)12(17)18-3)8-4-9(8)11(14)6-16(2)15/h5-6,8-9,13H,4,14-15H2,1-3H3/b10-7-,11-6-,13-5+/t8-,9?/m0/s1
InChIKeyDSKPBKBWQAUIER-LFSZPWNXSA-N
MW252.32 g/mol
LogP0.37
Rot. Bonds5

About methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate

methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate (PubChem CID 145289747) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate
PubChem CID145289747
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate
SMILES[H]/N=C/C(C(=O)OC)=C(\C)[C@@H]1CC1/C(N)=C/N(C)N
InChIInChI=1S/C12H20N4O2/c1-7(10(5-13)12(17)18-3)8-4-9(8)11(14)6-16(2)15/h5-6,8-9,13H,4,14-15H2,1-3H3/b10-7-,11-6-,13-5+/t8-,9?/m0/s1
InChIKeyDSKPBKBWQAUIER-LFSZPWNXSA-N
XLogP0.37
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate with MolForge

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Related Compounds

methyl (Z)-2-amino-3-[amino(methyl)amino]prop-2-enoate
CID 167474146
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
CID 169172822
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
methyl (Z)-2-amino-4-iminobut-2-enoate
CID 144672680
methyl (2E)-2-(cyclopropylhydrazinylidene)-3-iminopropanoate
CID 166121414
methyl 3-amino-2-methanethioylbut-2-enoate
CID 130936219
(2E)-1-imino-5-methylhexa-2,4-dien-2-amine
CID 134240069
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
CID 135706819
methyl 3-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-3-oxopropanoate
CID 129024509

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate?
The IUPAC name of methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate (CID 145289747) is methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate is [H]/N=C/C(C(=O)OC)=C(\C)[C@@H]1CC1/C(N)=C/N(C)N.
What is the InChIKey of methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate?
The InChIKey is DSKPBKBWQAUIER-LFSZPWNXSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-7(10(5-13)12(17)18-3)8-4-9(8)11(14)6-16(2)15/h5-6,8-9,13H,4,14-15H2,1-3H3/b10-7-,11-6-,13-5+/t8-,9?/m0/s1.
What are the key properties of methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate?
methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate has a molecular weight of 252.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-2-methanimidoylbut-2-enoate is sourced from PubChem (CID 145289747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).