tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid

C9H17NO4 — CID 45091996

IUPACtert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1COC[C@@H]1O
InChIInChI=1S/C9H17NO4/c1-9(2,3)10(8(12)13)6-4-14-5-7(6)11/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyUXBILTULPUFBNV-BQBZGAKWSA-N
MW203.24 g/mol
LogP0.52
Rot. Bonds1

About tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid

tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid (PubChem CID 45091996) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid
PubChem CID45091996
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1COC[C@@H]1O
InChIInChI=1S/C9H17NO4/c1-9(2,3)10(8(12)13)6-4-14-5-7(6)11/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7-/m0/s1
InChIKeyUXBILTULPUFBNV-BQBZGAKWSA-N
XLogP0.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid (CID 45091996) is tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1COC[C@@H]1O.
What is the InChIKey of tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid?
The InChIKey is UXBILTULPUFBNV-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)10(8(12)13)6-4-14-5-7(6)11/h6-7,11H,4-5H2,1-3H3,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid?
tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid has a molecular weight of 203.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamic acid is sourced from PubChem (CID 45091996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).