methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate

C19H21NO3 — CID 177471593

IUPACmethyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1OC
InChIInChI=1S/C19H21NO3/c1-22-18-11-7-6-10-16(18)17(12-13-19(21)23-2)20-14-15-8-4-3-5-9-15/h3-13,17,20H,14H2,1-2H3/b13-12+/t17-/m1/s1
InChIKeyOKXLRXWFBJDWRB-GZKZCVOOSA-N
MW311.38 g/mol
LogP3.26
Rot. Bonds7

About methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate

methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate (PubChem CID 177471593) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
PubChem CID177471593
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1OC
InChIInChI=1S/C19H21NO3/c1-22-18-11-7-6-10-16(18)17(12-13-19(21)23-2)20-14-15-8-4-3-5-9-15/h3-13,17,20H,14H2,1-2H3/b13-12+/t17-/m1/s1
InChIKeyOKXLRXWFBJDWRB-GZKZCVOOSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.26
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

N-benzyl-1-(2-methoxyphenyl)propan-1-amine
CID 43435153
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
N-benzyl-1-phenylmethanamine;1-methoxy-2-[1-(2-methoxyphenyl)propyl]benzene
CID 70442931
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
CID 10366066
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
N-benzyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43177527
[(1S)-1-phenylethyl] (E,4R)-4-(benzylamino)pent-2-enoate
CID 100926536
1-benzyl-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]urea
CID 24664488
dimethyl 2-(benzylamino)propanedioate
CID 562185
(4R)-4-(benzylamino)pent-2-enoic acid
CID 70864583
(4S)-4-(benzylamino)pent-2-enoic acid
CID 70864574

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate?
The IUPAC name of methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate (CID 177471593) is methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate?
The canonical SMILES for methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate is COC(=O)/C=C/[C@@H](NCc1ccccc1)c1ccccc1OC.
What is the InChIKey of methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate?
The InChIKey is OKXLRXWFBJDWRB-GZKZCVOOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-18-11-7-6-10-16(18)17(12-13-19(21)23-2)20-14-15-8-4-3-5-9-15/h3-13,17,20H,14H2,1-2H3/b13-12+/t17-/m1/s1.
What are the key properties of methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate?
methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-(benzylamino)-4-(2-methoxyphenyl)but-2-enoate is sourced from PubChem (CID 177471593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).