1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one

C10H20N2O3 — CID 107220750

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
SMILESCCNC(C)(C)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20N2O3/c1-4-11-10(2,3)9(15)12-5-7(13)8(14)6-12/h7-8,11,13-14H,4-6H2,1-3H3/t7-,8+
InChIKeyNGDSEUHBHIJMTD-OCAPTIKFSA-N
MW216.28 g/mol
LogP-1.06
Rot. Bonds3

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

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one (PubChem CID 107220750) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
PubChem CID107220750
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
SMILESCCNC(C)(C)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20N2O3/c1-4-11-10(2,3)9(15)12-5-7(13)8(14)6-12/h7-8,11,13-14H,4-6H2,1-3H3/t7-,8+
InChIKeyNGDSEUHBHIJMTD-OCAPTIKFSA-N
XLogP-1.06
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one (CID 107220750) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one is CCNC(C)(C)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The InChIKey is NGDSEUHBHIJMTD-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-4-11-10(2,3)9(15)12-5-7(13)8(14)6-12/h7-8,11,13-14H,4-6H2,1-3H3/t7-,8+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one has a molecular weight of 216.28 g/mol, XLogP of -1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 107220750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).