prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

C15H19NO2 — CID 10999315

IUPACprop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESC=CCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-10-18-15(17)11-12(2)16-13(3)14-8-6-5-7-9-14/h4-9,11,13,16H,1,10H2,2-3H3/b12-11-/t13-/m1/s1
InChIKeyQVKCKVJCSMWFBK-YLGBQOPLSA-N
MW245.32 g/mol
LogP2.97
Rot. Bonds6

About prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 10999315) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID10999315
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameprop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESC=CCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-4-10-18-15(17)11-12(2)16-13(3)14-8-6-5-7-9-14/h4-9,11,13,16H,1,10H2,2-3H3/b12-11-/t13-/m1/s1
InChIKeyQVKCKVJCSMWFBK-YLGBQOPLSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
(2Z)-2-[1-(1-phenylethylamino)ethylidene]pent-4-enoic acid
CID 155270731
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 11163019
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (CID 10999315) is prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is C=CCOC(=O)/C=C(/C)N[C@H](C)c1ccccc1.
What is the InChIKey of prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is QVKCKVJCSMWFBK-YLGBQOPLSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-10-18-15(17)11-12(2)16-13(3)14-8-6-5-7-9-14/h4-9,11,13,16H,1,10H2,2-3H3/b12-11-/t13-/m1/s1.
What are the key properties of prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 10999315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).