benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate

C12H17NO4 — CID 11506971

IUPACbenzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
SMILESCC(CO)(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c1-12(8-14,9-15)13-11(16)17-7-10-5-3-2-4-6-10/h2-6,14-15H,7-9H2,1H3,(H,13,16)
InChIKeyQTCPHPRUGRMLCV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.66
Rot. Bonds5

About benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate

benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 11506971) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
PubChem CID11506971
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebenzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
SMILESCC(CO)(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4/c1-12(8-14,9-15)13-11(16)17-7-10-5-3-2-4-6-10/h2-6,14-15H,7-9H2,1H3,(H,13,16)
InChIKeyQTCPHPRUGRMLCV-UHFFFAOYSA-N
XLogP0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The IUPAC name of benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate (CID 11506971) is benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate is CC(CO)(CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
The InChIKey is QTCPHPRUGRMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(8-14,9-15)13-11(16)17-7-10-5-3-2-4-6-10/h2-6,14-15H,7-9H2,1H3,(H,13,16).
What are the key properties of benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate?
benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 11506971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).