methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate

C18H21NO2 — CID 177453216

IUPACmethyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C\N(Cc1ccccc1)C[C@@H]1C=CC=CC1
InChIInChI=1S/C18H21NO2/c1-21-18(20)12-13-19(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-10,12-13,17H,11,14-15H2,1H3/b13-12-/t17-/m1/s1
InChIKeyWBJGBJZVYVRVGC-MUSGIIIZSA-N
MW283.37 g/mol
LogP3.31
Rot. Bonds6

About methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate

methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate (PubChem CID 177453216) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate
PubChem CID177453216
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C\N(Cc1ccccc1)C[C@@H]1C=CC=CC1
InChIInChI=1S/C18H21NO2/c1-21-18(20)12-13-19(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-10,12-13,17H,11,14-15H2,1H3/b13-12-/t17-/m1/s1
InChIKeyWBJGBJZVYVRVGC-MUSGIIIZSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate
CID 145289431
methyl 2-[benzyl(prop-1-enyl)amino]acetate
CID 141322891
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
CID 102186725
[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone
CID 143121537
methyl (E)-4-[benzyl-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]amino]but-2-enoate
CID 5377124
methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
CID 10999704
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
2-amino-4-benzyl-1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-propylheptan-3-one
CID 71273050
cycloocta-1,3,5-triene;bis(dimethyl but-2-enedioate);ruthenium
CID 16751141
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate (CID 177453216) is methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate is COC(=O)/C=C\N(Cc1ccccc1)C[C@@H]1C=CC=CC1.
What is the InChIKey of methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate?
The InChIKey is WBJGBJZVYVRVGC-MUSGIIIZSA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-18(20)12-13-19(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-10,12-13,17H,11,14-15H2,1H3/b13-12-/t17-/m1/s1.
What are the key properties of methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate?
methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate has a molecular weight of 283.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[benzyl-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]amino]prop-2-enoate is sourced from PubChem (CID 177453216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).