(3S)-3-amino-1-butoxypyrrolidin-2-one

C8H16N2O2 — CID 89048212

IUPAC(3S)-3-amino-1-butoxypyrrolidin-2-one
SMILESCCCCON1CC[C@H](N)C1=O
InChIInChI=1S/C8H16N2O2/c1-2-3-6-12-10-5-4-7(9)8(10)11/h7H,2-6,9H2,1H3/t7-/m0/s1
InChIKeyHOBCIVZAQDWCGF-ZETCQYMHSA-N
MW172.23 g/mol
LogP0.28
Rot. Bonds4

About (3S)-3-amino-1-butoxypyrrolidin-2-one

(3S)-3-amino-1-butoxypyrrolidin-2-one (PubChem CID 89048212) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3S)-3-amino-1-butoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-butoxypyrrolidin-2-one
PubChem CID89048212
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3S)-3-amino-1-butoxypyrrolidin-2-one
SMILESCCCCON1CC[C@H](N)C1=O
InChIInChI=1S/C8H16N2O2/c1-2-3-6-12-10-5-4-7(9)8(10)11/h7H,2-6,9H2,1H3/t7-/m0/s1
InChIKeyHOBCIVZAQDWCGF-ZETCQYMHSA-N
XLogP0.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-butoxypyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-butoxypyrrolidin-2-one (CID 89048212) is (3S)-3-amino-1-butoxypyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-butoxypyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-butoxypyrrolidin-2-one is CCCCON1CC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-1-butoxypyrrolidin-2-one?
The InChIKey is HOBCIVZAQDWCGF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-3-6-12-10-5-4-7(9)8(10)11/h7H,2-6,9H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-1-butoxypyrrolidin-2-one?
(3S)-3-amino-1-butoxypyrrolidin-2-one has a molecular weight of 172.23 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-butoxypyrrolidin-2-one is sourced from PubChem (CID 89048212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).