tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate

C14H29NO5S — CID 106730843

IUPACtert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
SMILESCC(C)S(=O)(=O)CCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5S/c1-11(2)21(18,19)8-7-14(6,10-16)9-15-12(17)20-13(3,4)5/h11,16H,7-10H2,1-6H3,(H,15,17)
InChIKeyWFLUBFMHQRIEEO-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.72
Rot. Bonds7

About tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate (PubChem CID 106730843) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
PubChem CID106730843
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
SMILESCC(C)S(=O)(=O)CCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO5S/c1-11(2)21(18,19)8-7-14(6,10-16)9-15-12(17)20-13(3,4)5/h11,16H,7-10H2,1-6H3,(H,15,17)
InChIKeyWFLUBFMHQRIEEO-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
CID 106508788
tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 106508706
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317
tert-butyl N-[2-(2-hydroxyethylsulfonyl)ethyl]carbamate
CID 15539257
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
tert-butyl N-[2-cyclopropyl-4-ethylsulfonyl-2-(hydroxymethyl)butyl]carbamate
CID 106730790
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
CID 106507447
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate (CID 106730843) is tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate is CC(C)S(=O)(=O)CCC(C)(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate?
The InChIKey is WFLUBFMHQRIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-11(2)21(18,19)8-7-14(6,10-16)9-15-12(17)20-13(3,4)5/h11,16H,7-10H2,1-6H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate has a molecular weight of 323.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate is sourced from PubChem (CID 106730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).