prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate

C16H19NO6 — CID 102186142

IUPACprop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
SMILESC=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccco1)NC(=O)OC
InChIInChI=1S/C16H19NO6/c1-4-9-23-15(19)14(11(2)18)13(17-16(20)21-3)8-7-12-6-5-10-22-12/h4-8,10,13-14H,1,9H2,2-3H3,(H,17,20)/b8-7+/t13-,14?/m1/s1
InChIKeyKPLDNTMAWRDYTH-QJQWFESSSA-N
MW321.33 g/mol
LogP1.95
Rot. Bonds8

About prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate

prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate (PubChem CID 102186142) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
PubChem CID102186142
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nameprop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
SMILESC=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccco1)NC(=O)OC
InChIInChI=1S/C16H19NO6/c1-4-9-23-15(19)14(11(2)18)13(17-16(20)21-3)8-7-12-6-5-10-22-12/h4-8,10,13-14H,1,9H2,2-3H3,(H,17,20)/b8-7+/t13-,14?/m1/s1
InChIKeyKPLDNTMAWRDYTH-QJQWFESSSA-N
XLogP1.95
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
(E)-3-amino-5-(furan-2-yl)pent-4-enoic acid
CID 55255644
[(E)-3-(furan-2-yl)prop-2-enyl] prop-2-enoate
CID 164665963
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
1-[(E)-4-(furan-2-yl)but-3-en-2-yl]-1-hydroxyurea
CID 10726535
(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
CID 138963796
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The IUPAC name of prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate (CID 102186142) is prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The canonical SMILES for prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate is C=CCOC(=O)C(C(C)=O)[C@@H](/C=C/c1ccco1)NC(=O)OC.
What is the InChIKey of prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The InChIKey is KPLDNTMAWRDYTH-QJQWFESSSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-9-23-15(19)14(11(2)18)13(17-16(20)21-3)8-7-12-6-5-10-22-12/h4-8,10,13-14H,1,9H2,2-3H3,(H,17,20)/b8-7+/t13-,14?/m1/s1.
What are the key properties of prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate has a molecular weight of 321.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 102186142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).