(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

C15H18BrNO5 — CID 122484131

IUPAC(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCOc1ccc(/C=C(\NC(=O)OC(C)(C)C)C(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-5-6-12(21-4)10(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19)/b11-8-
InChIKeyPODWAHWVRFRXPI-FLIBITNWSA-N
MW372.22 g/mol
LogP3.41
Rot. Bonds4

About (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (PubChem CID 122484131) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
PubChem CID122484131
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCOc1ccc(/C=C(\NC(=O)OC(C)(C)C)C(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-5-6-12(21-4)10(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19)/b11-8-
InChIKeyPODWAHWVRFRXPI-FLIBITNWSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 135238889
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 175525218
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
methyl (Z)-3-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59959760
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (CID 122484131) is (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is COc1ccc(/C=C(\NC(=O)OC(C)(C)C)C(=O)O)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The InChIKey is PODWAHWVRFRXPI-FLIBITNWSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-5-6-12(21-4)10(16)7-9/h5-8H,1-4H3,(H,17,20)(H,18,19)/b11-8-.
What are the key properties of (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid has a molecular weight of 372.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is sourced from PubChem (CID 122484131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).