tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

C9H19NO5 — CID 545378

IUPACtert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H19NO5/c1-8(2,3)15-7(14)10-9(4-11,5-12)6-13/h11-13H,4-6H2,1-3H3,(H,10,14)
InChIKeyPYFXOUCQTPUBOG-UHFFFAOYSA-N
MW221.25 g/mol
LogP-0.77
Rot. Bonds4

About tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 545378) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
PubChem CID545378
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Nametert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H19NO5/c1-8(2,3)15-7(14)10-9(4-11,5-12)6-13/h11-13H,4-6H2,1-3H3,(H,10,14)
InChIKeyPYFXOUCQTPUBOG-UHFFFAOYSA-N
XLogP-0.77
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 545378) is tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)(CO)CO.
What is the InChIKey of tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
The InChIKey is PYFXOUCQTPUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5/c1-8(2,3)15-7(14)10-9(4-11,5-12)6-13/h11-13H,4-6H2,1-3H3,(H,10,14).
What are the key properties of tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?
tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 221.25 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 545378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).