(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate

C10H22N2O3 — CID 160939790

IUPAC(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate
SMILESCC(C)(C)OC=O.C[C@@H]1CN(N)C[C@H]1O
InChIInChI=1S/C5H12N2O.C5H10O2/c1-4-2-7(6)3-5(4)8;1-5(2,3)7-4-6/h4-5,8H,2-3,6H2,1H3;4H,1-3H3/t4-,5-;/m1./s1
InChIKeySUIWFADFZBAPHJ-TYSVMGFPSA-N
MW218.30 g/mol
LogP0.13
Rot. Bonds1

About (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate

(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate (PubChem CID 160939790) has the molecular formula C10H22N2O3 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate.

Molecular Properties

Compound Name(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate
PubChem CID160939790
Molecular FormulaC10H22N2O3
Molecular Weight218.30 g/mol
Exact Mass218.16
IUPAC Name(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate
SMILESCC(C)(C)OC=O.C[C@@H]1CN(N)C[C@H]1O
InChIInChI=1S/C5H12N2O.C5H10O2/c1-4-2-7(6)3-5(4)8;1-5(2,3)7-4-6/h4-5,8H,2-3,6H2,1H3;4H,1-3H3/t4-,5-;/m1./s1
InChIKeySUIWFADFZBAPHJ-TYSVMGFPSA-N
XLogP0.13
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate?
The IUPAC name of (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate (CID 160939790) is (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate.
What is the SMILES notation for (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate?
The canonical SMILES for (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate is CC(C)(C)OC=O.C[C@@H]1CN(N)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate?
The InChIKey is SUIWFADFZBAPHJ-TYSVMGFPSA-N. The full InChI is InChI=1S/C5H12N2O.C5H10O2/c1-4-2-7(6)3-5(4)8;1-5(2,3)7-4-6/h4-5,8H,2-3,6H2,1H3;4H,1-3H3/t4-,5-;/m1./s1.
What are the key properties of (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate?
(3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate has a molecular weight of 218.30 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-amino-4-methylpyrrolidin-3-ol;tert-butyl formate is sourced from PubChem (CID 160939790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).