methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate

C21H23NO6 — CID 102577181

IUPACmethyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)OCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-14(20(23)27-4)19(16-10-11-17(25-2)18(12-16)26-3)22-21(24)28-13-15-8-6-5-7-9-15/h5-12,19H,1,13H2,2-4H3,(H,22,24)
InChIKeyJVILAKGZAJFZEF-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.40
Rot. Bonds8

About methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate

methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate (PubChem CID 102577181) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
PubChem CID102577181
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NC(=O)OCc1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-14(20(23)27-4)19(16-10-11-17(25-2)18(12-16)26-3)22-21(24)28-13-15-8-6-5-7-9-15/h5-12,19H,1,13H2,2-4H3,(H,22,24)
InChIKeyJVILAKGZAJFZEF-UHFFFAOYSA-N
XLogP3.40
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704
(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 10417814
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate (CID 102577181) is methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate is C=C(C(=O)OC)C(NC(=O)OCc1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate?
The InChIKey is JVILAKGZAJFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14(20(23)27-4)19(16-10-11-17(25-2)18(12-16)26-3)22-21(24)28-13-15-8-6-5-7-9-15/h5-12,19H,1,13H2,2-4H3,(H,22,24).
What are the key properties of methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate?
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate is sourced from PubChem (CID 102577181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).