benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate

C21H25NO6 — CID 138459894

IUPACbenzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate
SMILESCCOc1ccc(COC(=O)NC(=O)OCc2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C21H25NO6/c1-4-25-18-11-10-17(19(12-18)28-15(2)3)14-27-21(24)22-20(23)26-13-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23,24)
InChIKeyLSOCRNVXXWTNRG-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.44
Rot. Bonds8

About benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate

benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate (PubChem CID 138459894) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate
PubChem CID138459894
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namebenzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate
SMILESCCOc1ccc(COC(=O)NC(=O)OCc2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C21H25NO6/c1-4-25-18-11-10-17(19(12-18)28-15(2)3)14-27-21(24)22-20(23)26-13-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23,24)
InChIKeyLSOCRNVXXWTNRG-UHFFFAOYSA-N
XLogP4.44
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate?
The IUPAC name of benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate (CID 138459894) is benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate.
What is the SMILES notation for benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate?
The canonical SMILES for benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate is CCOc1ccc(COC(=O)NC(=O)OCc2ccccc2)c(OC(C)C)c1.
What is the InChIKey of benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate?
The InChIKey is LSOCRNVXXWTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-25-18-11-10-17(19(12-18)28-15(2)3)14-27-21(24)22-20(23)26-13-16-8-6-5-7-9-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23,24).
What are the key properties of benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate?
benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate has a molecular weight of 387.43 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-ethoxy-2-propan-2-yloxyphenyl)methoxycarbonyl]carbamate is sourced from PubChem (CID 138459894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).