1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone

C12H24N2O2 — CID 96553193

IUPAC1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(CCO)C(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-10(2)13(6-7-15)8-12-4-5-14(9-12)11(3)16/h10,12,15H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyQGJFHFASJBDMTN-LBPRGKRZSA-N
MW228.34 g/mol
LogP0.56
Rot. Bonds5

About 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 96553193) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID96553193
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](CN(CCO)C(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-10(2)13(6-7-15)8-12-4-5-14(9-12)11(3)16/h10,12,15H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyQGJFHFASJBDMTN-LBPRGKRZSA-N
XLogP0.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[2-aminoethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 66565532
2-[[(3R)-1-acetylpyrrolidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96553143
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
2-[(1-acetylpiperidin-4-yl)methyl-propan-2-ylamino]acetic acid
CID 66565406
1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 109397413
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-1-yl]ethanone
CID 66565448
1-[(3R)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidin-1-yl]ethanone
CID 96553206
1-[(3S)-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethanone
CID 96555598
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
CID 96555506
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylacetamide
CID 66567701
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone (CID 96553193) is 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](CN(CCO)C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QGJFHFASJBDMTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(2)13(6-7-15)8-12-4-5-14(9-12)11(3)16/h10,12,15H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 228.34 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 96553193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).