2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C11H22N2O2 — CID 107218138

IUPAC2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)NCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H22N2O2/c1-3-9(2)12-7-11(15)13-6-4-5-10(13)8-14/h9-10,12,14H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyQERBLHGTGNZYPZ-AXDSSHIGSA-N
MW214.31 g/mol
LogP0.36
Rot. Bonds5

About 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 107218138) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID107218138
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCC(C)NCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H22N2O2/c1-3-9(2)12-7-11(15)13-6-4-5-10(13)8-14/h9-10,12,14H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyQERBLHGTGNZYPZ-AXDSSHIGSA-N
XLogP0.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 61409975
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107068932
2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-pyrrolidin-1-ylethanone
CID 70340184
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 61409599
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 107217835
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-(butan-2-ylamino)-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 54871562

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 107218138) is 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCC(C)NCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QERBLHGTGNZYPZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-9(2)12-7-11(15)13-6-4-5-10(13)8-14/h9-10,12,14H,3-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 214.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 107218138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).