(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C10H20N2O3 — CID 107220766

IUPAC(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20N2O3/c1-10(2,3)8(11)9(15)12-4-6(13)7(14)5-12/h6-8,13-14H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyTVLMONYKYOEWQT-GJMOJQLCSA-N
MW216.28 g/mol
LogP-1.08
Rot. Bonds1

About (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 107220766) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID107220766
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20N2O3/c1-10(2,3)8(11)9(15)12-4-6(13)7(14)5-12/h6-8,13-14H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyTVLMONYKYOEWQT-GJMOJQLCSA-N
XLogP-1.08
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,3-dimethylbutan-1-one
CID 113399194
(2S)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-3,3-dimethylbutan-1-one
CID 119788119
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
CID 107220584
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
(2R)-2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-3,3-dimethylbutan-1-one
CID 102932602
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 171544765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 107220766) is (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is TVLMONYKYOEWQT-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-10(2,3)8(11)9(15)12-4-6(13)7(14)5-12/h6-8,13-14H,4-5,11H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 216.28 g/mol, XLogP of -1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 107220766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).