methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate

C8H17NO4 — CID 129171976

IUPACmethyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
SMILESCCCC(CO)(CO)NC(=O)OC
InChIInChI=1S/C8H17NO4/c1-3-4-8(5-10,6-11)9-7(12)13-2/h10-11H,3-6H2,1-2H3,(H,9,12)
InChIKeyJSHSITSAIWZIMF-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.13
Rot. Bonds5

About methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate

methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate (PubChem CID 129171976) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
PubChem CID129171976
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Namemethyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
SMILESCCCC(CO)(CO)NC(=O)OC
InChIInChI=1S/C8H17NO4/c1-3-4-8(5-10,6-11)9-7(12)13-2/h10-11H,3-6H2,1-2H3,(H,9,12)
InChIKeyJSHSITSAIWZIMF-UHFFFAOYSA-N
XLogP-0.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The IUPAC name of methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate (CID 129171976) is methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate is CCCC(CO)(CO)NC(=O)OC.
What is the InChIKey of methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
The InChIKey is JSHSITSAIWZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-4-8(5-10,6-11)9-7(12)13-2/h10-11H,3-6H2,1-2H3,(H,9,12).
What are the key properties of methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate?
methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate has a molecular weight of 191.23 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate is sourced from PubChem (CID 129171976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).