1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one

C15H27NO3 — CID 167572211

IUPAC1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(C(C)=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H27NO3/c1-11(17)14-9-12(8-13(18)6-7-19-5)10-16(14)15(2,3)4/h12,14H,6-10H2,1-5H3/t12-,14?/m1/s1
InChIKeyMINGCZKZXYELEZ-PUODRLBUSA-N
MW269.38 g/mol
LogP2.06
Rot. Bonds6

About 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one

1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one (PubChem CID 167572211) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one
PubChem CID167572211
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(C(C)=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H27NO3/c1-11(17)14-9-12(8-13(18)6-7-19-5)10-16(14)15(2,3)4/h12,14H,6-10H2,1-5H3/t12-,14?/m1/s1
InChIKeyMINGCZKZXYELEZ-PUODRLBUSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The IUPAC name of 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one (CID 167572211) is 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one.
What is the SMILES notation for 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The canonical SMILES for 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one is COCCC(=O)C[C@@H]1CC(C(C)=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The InChIKey is MINGCZKZXYELEZ-PUODRLBUSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(17)14-9-12(8-13(18)6-7-19-5)10-16(14)15(2,3)4/h12,14H,6-10H2,1-5H3/t12-,14?/m1/s1.
What are the key properties of 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one?
1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one has a molecular weight of 269.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one is sourced from PubChem (CID 167572211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).