(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate

C12H14ClNO3 — CID 149437328

IUPAC(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate
SMILESCOc1ccc(COC(=O)/C=C(/C)N)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(14)5-12(15)17-7-9-3-4-11(16-2)10(13)6-9/h3-6H,7,14H2,1-2H3/b8-5-
InChIKeySCJATZJFWWHGAU-YVMONPNESA-N
MW255.70 g/mol
LogP2.25
Rot. Bonds4

About (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate

(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate (PubChem CID 149437328) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate
PubChem CID149437328
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate
SMILESCOc1ccc(COC(=O)/C=C(/C)N)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-8(14)5-12(15)17-7-9-3-4-11(16-2)10(13)6-9/h3-6H,7,14H2,1-2H3/b8-5-
InChIKeySCJATZJFWWHGAU-YVMONPNESA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
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2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
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(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
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4-(3-chloro-4-methoxyphenyl)butanehydrazide
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CID 58139123
4-(3-chloro-4-methoxyphenyl)but-3-enamide
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2-[4-[(3-chloro-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 82353296
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
CID 115175874
3-[(3-chloro-4-methoxyphenyl)methoxy]aniline
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CID 9097097

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate?
The IUPAC name of (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate (CID 149437328) is (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate is COc1ccc(COC(=O)/C=C(/C)N)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate?
The InChIKey is SCJATZJFWWHGAU-YVMONPNESA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(14)5-12(15)17-7-9-3-4-11(16-2)10(13)6-9/h3-6H,7,14H2,1-2H3/b8-5-.
What are the key properties of (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate?
(3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate has a molecular weight of 255.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)methyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 149437328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).