2,2-bis(hydroxymethyl)butyl N-methylcarbamate

C8H17NO4 — CID 87800548

IUPAC2,2-bis(hydroxymethyl)butyl N-methylcarbamate
SMILESCCC(CO)(CO)COC(=O)NC
InChIInChI=1S/C8H17NO4/c1-3-8(4-10,5-11)6-13-7(12)9-2/h10-11H,3-6H2,1-2H3,(H,9,12)
InChIKeyWYSMJYVRCVGUQW-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.28
Rot. Bonds5

About 2,2-bis(hydroxymethyl)butyl N-methylcarbamate

2,2-bis(hydroxymethyl)butyl N-methylcarbamate (PubChem CID 87800548) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl N-methylcarbamate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl N-methylcarbamate
PubChem CID87800548
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name2,2-bis(hydroxymethyl)butyl N-methylcarbamate
SMILESCCC(CO)(CO)COC(=O)NC
InChIInChI=1S/C8H17NO4/c1-3-8(4-10,5-11)6-13-7(12)9-2/h10-11H,3-6H2,1-2H3,(H,9,12)
InChIKeyWYSMJYVRCVGUQW-UHFFFAOYSA-N
XLogP-0.28
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 ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl N-methylcarbamate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl N-methylcarbamate (CID 87800548) is 2,2-bis(hydroxymethyl)butyl N-methylcarbamate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl N-methylcarbamate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl N-methylcarbamate is CCC(CO)(CO)COC(=O)NC.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl N-methylcarbamate?
The InChIKey is WYSMJYVRCVGUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-3-8(4-10,5-11)6-13-7(12)9-2/h10-11H,3-6H2,1-2H3,(H,9,12).
What are the key properties of 2,2-bis(hydroxymethyl)butyl N-methylcarbamate?
2,2-bis(hydroxymethyl)butyl N-methylcarbamate has a molecular weight of 191.23 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl N-methylcarbamate is sourced from PubChem (CID 87800548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).