[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate

C7H14N2O2 — CID 10888186

IUPAC[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CNC[C@H]1N
InChIInChI=1S/C7H14N2O2/c1-5(10)11-4-6-2-9-3-7(6)8/h6-7,9H,2-4,8H2,1H3/t6-,7-/m1/s1
InChIKeyDNGBCGCGWGNVGY-RNFRBKRXSA-N
MW158.20 g/mol
LogP-0.90
Rot. Bonds2

About [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate

[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate (PubChem CID 10888186) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate
PubChem CID10888186
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CNC[C@H]1N
InChIInChI=1S/C7H14N2O2/c1-5(10)11-4-6-2-9-3-7(6)8/h6-7,9H,2-4,8H2,1H3/t6-,7-/m1/s1
InChIKeyDNGBCGCGWGNVGY-RNFRBKRXSA-N
XLogP-0.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate?
The IUPAC name of [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate (CID 10888186) is [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate is CC(=O)OC[C@H]1CNC[C@H]1N.
What is the InChIKey of [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate?
The InChIKey is DNGBCGCGWGNVGY-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-5(10)11-4-6-2-9-3-7(6)8/h6-7,9H,2-4,8H2,1H3/t6-,7-/m1/s1.
What are the key properties of [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate?
[(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate has a molecular weight of 158.20 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-aminopyrrolidin-3-yl]methyl acetate is sourced from PubChem (CID 10888186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).