dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate

C16H19NO6 — CID 15125985

IUPACdimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
SMILESCOC(=O)CC/C=C(/NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-14(18)10-6-9-13(15(19)22-2)17-16(20)23-11-12-7-4-3-5-8-12/h3-5,7-9H,6,10-11H2,1-2H3,(H,17,20)/b13-9+
InChIKeyBGCWTLPZDMKZEG-UKTHLTGXSA-N
MW321.33 g/mol
LogP1.92
Rot. Bonds7

About dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate

dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate (PubChem CID 15125985) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
PubChem CID15125985
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namedimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
SMILESCOC(=O)CC/C=C(/NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-14(18)10-6-9-13(15(19)22-2)17-16(20)23-11-12-7-4-3-5-8-12/h3-5,7-9H,6,10-11H2,1-2H3,(H,17,20)/b13-9+
InChIKeyBGCWTLPZDMKZEG-UKTHLTGXSA-N
XLogP1.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.92
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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Related Compounds

methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl (E)-4-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 10762012
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate?
The IUPAC name of dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate (CID 15125985) is dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate is COC(=O)CC/C=C(/NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate?
The InChIKey is BGCWTLPZDMKZEG-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-14(18)10-6-9-13(15(19)22-2)17-16(20)23-11-12-7-4-3-5-8-12/h3-5,7-9H,6,10-11H2,1-2H3,(H,17,20)/b13-9+.
What are the key properties of dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate?
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate has a molecular weight of 321.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate is sourced from PubChem (CID 15125985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).