ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate

C14H23NO3 — CID 134860047

IUPACethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate
SMILESC=C(CC1CCCC[C@@H]1NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H23NO3/c1-4-18-14(17)10(2)9-12-7-5-6-8-13(12)15-11(3)16/h12-13H,2,4-9H2,1,3H3,(H,15,16)/t12?,13-/m0/s1
InChIKeyITNXIBSMERECCS-ABLWVSNPSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate

ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate (PubChem CID 134860047) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate
PubChem CID134860047
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate
SMILESC=C(CC1CCCC[C@@H]1NC(C)=O)C(=O)OCC
InChIInChI=1S/C14H23NO3/c1-4-18-14(17)10(2)9-12-7-5-6-8-13(12)15-11(3)16/h12-13H,2,4-9H2,1,3H3,(H,15,16)/t12?,13-/m0/s1
InChIKeyITNXIBSMERECCS-ABLWVSNPSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
N-(2-ethylcyclopentyl)acetamide
CID 130891213
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
CID 14784019
ethyl 4-cyclohexyl-2-methylidenebutanoate
CID 101255888
ethyl 2-[(2-methylcyclohexyl)amino]-2-oxoacetate
CID 60895559
2-[(1S,2S)-2-acetamidocyclobutyl]acetic acid
CID 178194580
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-(cyclopentylmethoxymethyl)prop-2-enoate
CID 66322359
ethyl 2-[[2-[(2-iodo-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate
CID 126540527
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate (CID 134860047) is ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate is C=C(CC1CCCC[C@@H]1NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate?
The InChIKey is ITNXIBSMERECCS-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-18-14(17)10(2)9-12-7-5-6-8-13(12)15-11(3)16/h12-13H,2,4-9H2,1,3H3,(H,15,16)/t12?,13-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate?
ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-acetamidocyclohexyl]methyl]prop-2-enoate is sourced from PubChem (CID 134860047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).