methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate

C19H23NO7 — CID 15320788

IUPACmethyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESC=C(C[C@H]([C@H]1COC(=O)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C19H23NO7/c1-4-25-18(22)20(11-14-8-6-5-7-9-14)15(10-13(2)17(21)24-3)16-12-26-19(23)27-16/h5-9,15-16H,2,4,10-12H2,1,3H3/t15-,16-/m1/s1
InChIKeyDIDSTEQWPJKIJO-HZPDHXFCSA-N
MW377.39 g/mol
LogP2.67
Rot. Bonds8

About methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate

methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate (PubChem CID 15320788) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate
PubChem CID15320788
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Namemethyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate
SMILESC=C(C[C@H]([C@H]1COC(=O)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C19H23NO7/c1-4-25-18(22)20(11-14-8-6-5-7-9-14)15(10-13(2)17(21)24-3)16-12-26-19(23)27-16/h5-9,15-16H,2,4,10-12H2,1,3H3/t15-,16-/m1/s1
InChIKeyDIDSTEQWPJKIJO-HZPDHXFCSA-N
XLogP2.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate (CID 15320788) is methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate is C=C(C[C@H]([C@H]1COC(=O)O1)N(Cc1ccccc1)C(=O)OCC)C(=O)OC.
What is the InChIKey of methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate?
The InChIKey is DIDSTEQWPJKIJO-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23NO7/c1-4-25-18(22)20(11-14-8-6-5-7-9-14)15(10-13(2)17(21)24-3)16-12-26-19(23)27-16/h5-9,15-16H,2,4,10-12H2,1,3H3/t15-,16-/m1/s1.
What are the key properties of methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate?
methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate has a molecular weight of 377.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[benzyl(ethoxycarbonyl)amino]-2-methylidene-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 15320788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).