methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate

C16H19NO5 — CID 95597118

IUPACmethyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1oc2c(OC)cccc2c1C
InChIInChI=1S/C16H19NO5/c1-9(8-13(18)21-4)17-16(19)14-10(2)11-6-5-7-12(20-3)15(11)22-14/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m0/s1
InChIKeyITOATQZDJDCPGF-VIFPVBQESA-N
MW305.33 g/mol
LogP2.43
Rot. Bonds5

About methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate

methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate (PubChem CID 95597118) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate
PubChem CID95597118
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1oc2c(OC)cccc2c1C
InChIInChI=1S/C16H19NO5/c1-9(8-13(18)21-4)17-16(19)14-10(2)11-6-5-7-12(20-3)15(11)22-14/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m0/s1
InChIKeyITOATQZDJDCPGF-VIFPVBQESA-N
XLogP2.43
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate (CID 95597118) is methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate is COC(=O)C[C@H](C)NC(=O)c1oc2c(OC)cccc2c1C.
What is the InChIKey of methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate?
The InChIKey is ITOATQZDJDCPGF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(8-13(18)21-4)17-16(19)14-10(2)11-6-5-7-12(20-3)15(11)22-14/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate?
methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate has a molecular weight of 305.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(7-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]butanoate is sourced from PubChem (CID 95597118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).