dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate

C19H25NO6 — CID 82581311

IUPACdimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-12-14-8-6-13(7-9-14)10-15(17(22)25-5)11-16(21)24-4/h6-10H,11-12H2,1-5H3,(H,20,23)/b15-10+
InChIKeyQJZNCDHXQNYDHN-XNTDXEJSSA-N
MW363.41 g/mol
LogP2.83
Rot. Bonds6

About dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate

dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate (PubChem CID 82581311) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
PubChem CID82581311
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namedimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
SMILESCOC(=O)C/C(=C\c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-12-14-8-6-13(7-9-14)10-15(17(22)25-5)11-16(21)24-4/h6-10H,11-12H2,1-5H3,(H,20,23)/b15-10+
InChIKeyQJZNCDHXQNYDHN-XNTDXEJSSA-N
XLogP2.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.83
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

tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?
The IUPAC name of dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate (CID 82581311) is dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate.
What is the SMILES notation for dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?
The canonical SMILES for dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate is COC(=O)C/C(=C\c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?
The InChIKey is QJZNCDHXQNYDHN-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,3)26-18(23)20-12-14-8-6-13(7-9-14)10-15(17(22)25-5)11-16(21)24-4/h6-10H,11-12H2,1-5H3,(H,20,23)/b15-10+.
What are the key properties of dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate?
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate has a molecular weight of 363.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate is sourced from PubChem (CID 82581311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).