methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate

C27H26N2O4 — CID 10670855

IUPACmethyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate
SMILESCOC(=O)CN(C(=O)OCc1ccccc1)c1cccn2c(Cc3ccccc3)c(C)cc12
InChIInChI=1S/C27H26N2O4/c1-20-16-25-23(14-9-15-28(25)24(20)17-21-10-5-3-6-11-21)29(18-26(30)32-2)27(31)33-19-22-12-7-4-8-13-22/h3-16H,17-19H2,1-2H3
InChIKeyXURLWJDOCVNAHQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.15
Rot. Bonds7

About methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate

methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate (PubChem CID 10670855) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate
PubChem CID10670855
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate
SMILESCOC(=O)CN(C(=O)OCc1ccccc1)c1cccn2c(Cc3ccccc3)c(C)cc12
InChIInChI=1S/C27H26N2O4/c1-20-16-25-23(14-9-15-28(25)24(20)17-21-10-5-3-6-11-21)29(18-26(30)32-2)27(31)33-19-22-12-7-4-8-13-22/h3-16H,17-19H2,1-2H3
InChIKeyXURLWJDOCVNAHQ-UHFFFAOYSA-N
XLogP5.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
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methyl 2-(N-acetyl-2-methylanilino)acetate
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methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
benzyl N,N-dimethylcarbamate
CID 12963450
methyl 2-[N-methoxycarbonyl-2-[(E)-5-phenylmethoxypent-2-en-2-yl]anilino]acetate
CID 71619296
methyl 3-[2-methoxyprop-2-enyl(phenylmethoxycarbonyl)amino]-3-methylbutanoate
CID 144592282
methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
CID 167395669
benzyl N-ethyl-N-[2-(methylamino)-2-oxoethyl]carbamate
CID 130159213
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate?
The IUPAC name of methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate (CID 10670855) is methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate is COC(=O)CN(C(=O)OCc1ccccc1)c1cccn2c(Cc3ccccc3)c(C)cc12.
What is the InChIKey of methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate?
The InChIKey is XURLWJDOCVNAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-20-16-25-23(14-9-15-28(25)24(20)17-21-10-5-3-6-11-21)29(18-26(30)32-2)27(31)33-19-22-12-7-4-8-13-22/h3-16H,17-19H2,1-2H3.
What are the key properties of methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate?
methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate has a molecular weight of 442.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-benzyl-2-methylindolizin-8-yl)-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 10670855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).