[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H20BrNO4 — CID 7868723

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H20BrNO4/c1-11-4-2-3-5-13(11)18-15(19)10-21-16(20)9-7-12-6-8-14(17)22-12/h6-9,11,13H,2-5,10H2,1H3,(H,18,19)/b9-7+/t11-,13-/m0/s1
InChIKeyVGBRFIRPOMJLLJ-LMXNMWEISA-N
MW370.24 g/mol
LogP3.29
Rot. Bonds5

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868723) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868723
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H20BrNO4/c1-11-4-2-3-5-13(11)18-15(19)10-21-16(20)9-7-12-6-8-14(17)22-12/h6-9,11,13H,2-5,10H2,1H3,(H,18,19)/b9-7+/t11-,13-/m0/s1
InChIKeyVGBRFIRPOMJLLJ-LMXNMWEISA-N
XLogP3.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.29
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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6059042
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 98789704
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953420
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6600273
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42983598
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 42963879
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868723) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is VGBRFIRPOMJLLJ-LMXNMWEISA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-11-4-2-3-5-13(11)18-15(19)10-21-16(20)9-7-12-6-8-14(17)22-12/h6-9,11,13H,2-5,10H2,1H3,(H,18,19)/b9-7+/t11-,13-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 370.24 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).