ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate

C20H25NO6 — CID 11188015

IUPACethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C(NC(=O)OCc2ccccc2)C(=O)OC)CC1
InChIInChI=1S/C20H25NO6/c1-3-26-18(22)16-11-9-15(10-12-16)17(19(23)25-2)21-20(24)27-13-14-7-5-4-6-8-14/h4-8,16H,3,9-13H2,1-2H3,(H,21,24)/b17-15-
InChIKeyZZJYCPMKXHSFJB-ICFOKQHNSA-N
MW375.42 g/mol
LogP3.09
Rot. Bonds6

About ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate

ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate (PubChem CID 11188015) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate
PubChem CID11188015
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Nameethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C(NC(=O)OCc2ccccc2)C(=O)OC)CC1
InChIInChI=1S/C20H25NO6/c1-3-26-18(22)16-11-9-15(10-12-16)17(19(23)25-2)21-20(24)27-13-14-7-5-4-6-8-14/h4-8,16H,3,9-13H2,1-2H3,(H,21,24)/b17-15-
InChIKeyZZJYCPMKXHSFJB-ICFOKQHNSA-N
XLogP3.09
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate (CID 11188015) is ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=C(NC(=O)OCc2ccccc2)C(=O)OC)CC1.
What is the InChIKey of ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate?
The InChIKey is ZZJYCPMKXHSFJB-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H25NO6/c1-3-26-18(22)16-11-9-15(10-12-16)17(19(23)25-2)21-20(24)27-13-14-7-5-4-6-8-14/h4-8,16H,3,9-13H2,1-2H3,(H,21,24)/b17-15-.
What are the key properties of ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate?
ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 11188015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).