tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid

C9H19NO3 — CID 86652881

IUPACtert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid
SMILESCC[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyMMQYJMITGUIIJH-ZETCQYMHSA-N
MW189.25 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid

tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid (PubChem CID 86652881) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid
PubChem CID86652881
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid
SMILESCC[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyMMQYJMITGUIIJH-ZETCQYMHSA-N
XLogP1.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid (CID 86652881) is tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid is CC[C@@H](CO)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid?
The InChIKey is MMQYJMITGUIIJH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid has a molecular weight of 189.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 86652881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).