ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride

C11H16ClNO3 — CID 56849943

IUPACethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/C[C@H](N)c1ccco1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-2-14-11(13)7-3-5-9(12)10-6-4-8-15-10;/h3-4,6-9H,2,5,12H2,1H3;1H/b7-3+;/t9-;/m0./s1
InChIKeyDUZVSGRBUZWBBP-HSIPJNEWSA-N
MW245.71 g/mol
LogP2.21
Rot. Bonds5

About ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride

ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride (PubChem CID 56849943) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
PubChem CID56849943
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Nameethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
SMILESCCOC(=O)/C=C/C[C@H](N)c1ccco1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-2-14-11(13)7-3-5-9(12)10-6-4-8-15-10;/h3-4,6-9H,2,5,12H2,1H3;1H/b7-3+;/t9-;/m0./s1
InChIKeyDUZVSGRBUZWBBP-HSIPJNEWSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (Z)-4-bromo-4-(furan-2-yl)but-2-enoate
CID 45257437
ethyl (E,4S,5R)-4-(furan-2-yl)-5-hydroxyhex-2-enoate
CID 73293860
(1S)-1-(furan-2-yl)propan-1-amine;hydrochloride
CID 11615221
ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
CID 101271254
ethyl 8-bromo-5-phenylocta-2,7-dienoate
CID 142678545
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
2-amino-2-(furan-2-yl)ethanol
CID 54048773
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198
3-amino-3-(furan-2-yl)-N,N-dimethylpropanamide
CID 82075111
furan-2-ylmethyl pent-2-enoate
CID 140682231
ethyl (E)-2-amino-5-(furan-2-yl)pent-4-enoate
CID 10976711

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride?
The IUPAC name of ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride (CID 56849943) is ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride is CCOC(=O)/C=C/C[C@H](N)c1ccco1.Cl.
What is the InChIKey of ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride?
The InChIKey is DUZVSGRBUZWBBP-HSIPJNEWSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-2-14-11(13)7-3-5-9(12)10-6-4-8-15-10;/h3-4,6-9H,2,5,12H2,1H3;1H/b7-3+;/t9-;/m0./s1.
What are the key properties of ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride?
ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride is sourced from PubChem (CID 56849943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).