tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol

C11H23NO3 — CID 174718182

IUPACtert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
SMILESCC(C)(C)OC=O.C[C@@H]1CNC[C@H]1CO
InChIInChI=1S/C6H13NO.C5H10O2/c1-5-2-7-3-6(5)4-8;1-5(2,3)7-4-6/h5-8H,2-4H2,1H3;4H,1-3H3/t5-,6+;/m1./s1
InChIKeyGAXDBTNSHIEROS-IBTYICNHSA-N
MW217.31 g/mol
LogP0.79
Rot. Bonds2

About tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol

tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol (PubChem CID 174718182) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Nametert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
PubChem CID174718182
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Nametert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
SMILESCC(C)(C)OC=O.C[C@@H]1CNC[C@H]1CO
InChIInChI=1S/C6H13NO.C5H10O2/c1-5-2-7-3-6(5)4-8;1-5(2,3)7-4-6/h5-8H,2-4H2,1H3;4H,1-3H3/t5-,6+;/m1./s1
InChIKeyGAXDBTNSHIEROS-IBTYICNHSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?
The IUPAC name of tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol (CID 174718182) is tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol is CC(C)(C)OC=O.C[C@@H]1CNC[C@H]1CO.
What is the InChIKey of tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?
The InChIKey is GAXDBTNSHIEROS-IBTYICNHSA-N. The full InChI is InChI=1S/C6H13NO.C5H10O2/c1-5-2-7-3-6(5)4-8;1-5(2,3)7-4-6/h5-8H,2-4H2,1H3;4H,1-3H3/t5-,6+;/m1./s1.
What are the key properties of tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?
tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 217.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 174718182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).