3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

C15H19NO5 — CID 54365861

IUPAC3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCOc1cccc(C=C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyUPSQJRDTCKAMRF-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.65
Rot. Bonds4

About 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (PubChem CID 54365861) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
PubChem CID54365861
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCOc1cccc(C=C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyUPSQJRDTCKAMRF-UHFFFAOYSA-N
XLogP2.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate
CID 130285949
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 135238889
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (CID 54365861) is 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is COc1cccc(C=C(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The InChIKey is UPSQJRDTCKAMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-9H,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is sourced from PubChem (CID 54365861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).