3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C12H24N2O2 — CID 107217993

IUPAC3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H24N2O2/c1-12(2,3)13-7-6-11(16)14-8-4-5-10(14)9-15/h10,13,15H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyGAGKMHJTWMGXHR-JTQLQIEISA-N
MW228.34 g/mol
LogP0.75
Rot. Bonds4

About 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 107217993) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID107217993
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H24N2O2/c1-12(2,3)13-7-6-11(16)14-8-4-5-10(14)9-15/h10,13,15H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyGAGKMHJTWMGXHR-JTQLQIEISA-N
XLogP0.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(tert-butylamino)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62478861
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 66262468
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 61409975
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 61409599
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 107217993) is 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(C)(C)NCCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GAGKMHJTWMGXHR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,3)13-7-6-11(16)14-8-4-5-10(14)9-15/h10,13,15H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 107217993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).