benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate

C21H25NO5 — CID 59608856

IUPACbenzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate
SMILESCc1cccc(CNC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25NO5/c1-16-7-6-10-18(11-16)12-22-19(24)21(2,14-23)15-27-20(25)26-13-17-8-4-3-5-9-17/h3-11,23H,12-15H2,1-2H3,(H,22,24)
InChIKeyMLUNIOKVXLSRKV-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.96
Rot. Bonds8

About benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate

benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate (PubChem CID 59608856) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate.

Molecular Properties

Compound Namebenzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate
PubChem CID59608856
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namebenzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate
SMILESCc1cccc(CNC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25NO5/c1-16-7-6-10-18(11-16)12-22-19(24)21(2,14-23)15-27-20(25)26-13-17-8-4-3-5-9-17/h3-11,23H,12-15H2,1-2H3,(H,22,24)
InChIKeyMLUNIOKVXLSRKV-UHFFFAOYSA-N
XLogP2.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate?
The IUPAC name of benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate (CID 59608856) is benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate.
What is the SMILES notation for benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate?
The canonical SMILES for benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate is Cc1cccc(CNC(=O)C(C)(CO)COC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate?
The InChIKey is MLUNIOKVXLSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-16-7-6-10-18(11-16)12-22-19(24)21(2,14-23)15-27-20(25)26-13-17-8-4-3-5-9-17/h3-11,23H,12-15H2,1-2H3,(H,22,24).
What are the key properties of benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate?
benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate has a molecular weight of 371.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-(hydroxymethyl)-2-methyl-3-[(3-methylphenyl)methylamino]-3-oxopropyl] carbonate is sourced from PubChem (CID 59608856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).