[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H29NO4 — CID 11917638

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C21H29NO4/c1-4-25-19-11-6-5-9-17(19)12-13-21(24)26-14-20(23)22-18-10-7-8-15(2)16(18)3/h5-6,9,11-13,15-16,18H,4,7-8,10,14H2,1-3H3,(H,22,23)/b13-12+/t15-,16+,18-/m1/s1
InChIKeyRUENPGZSIKQZDW-MPJZLFFDSA-N
MW359.47 g/mol
LogP3.58
Rot. Bonds7

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 11917638) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID11917638
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C21H29NO4/c1-4-25-19-11-6-5-9-17(19)12-13-21(24)26-14-20(23)22-18-10-7-8-15(2)16(18)3/h5-6,9,11-13,15-16,18H,4,7-8,10,14H2,1-3H3,(H,22,23)/b13-12+/t15-,16+,18-/m1/s1
InChIKeyRUENPGZSIKQZDW-MPJZLFFDSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42983598
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850926
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6154737
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4577499
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3591659
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850402
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11911239
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 11916526
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872403
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850850
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 11917638) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is RUENPGZSIKQZDW-MPJZLFFDSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-25-19-11-6-5-9-17(19)12-13-21(24)26-14-20(23)22-18-10-7-8-15(2)16(18)3/h5-6,9,11-13,15-16,18H,4,7-8,10,14H2,1-3H3,(H,22,23)/b13-12+/t15-,16+,18-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 359.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11917638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).