[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea

C8H15N3O4 — CID 79410835

IUPAC[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15N3O4/c1-4(10-8(9)15)7(14)11-2-5(12)6(13)3-11/h4-6,12-13H,2-3H2,1H3,(H3,9,10,15)/t4?,5-,6+
InChIKeyXGHYVCYXBBQXRF-GOHHTPAQSA-N
MW217.22 g/mol
LogP-2.39
Rot. Bonds2

About [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea

[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 79410835) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID79410835
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15N3O4/c1-4(10-8(9)15)7(14)11-2-5(12)6(13)3-11/h4-6,12-13H,2-3H2,1H3,(H3,9,10,15)/t4?,5-,6+
InChIKeyXGHYVCYXBBQXRF-GOHHTPAQSA-N
XLogP-2.39
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea with MolForge

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Related Compounds

2-[1-[2-(carbamoylamino)propanoyl]azetidin-3-yl]propanoic acid
CID 116681220
[1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 47102273
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 106668494
(3R)-1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118974
N-[1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 136534159
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
3-amino-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylbutan-1-one
CID 130834947
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 107220766
2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
CID 107220584

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea (CID 79410835) is [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea is CC(NC(N)=O)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is XGHYVCYXBBQXRF-GOHHTPAQSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-4(10-8(9)15)7(14)11-2-5(12)6(13)3-11/h4-6,12-13H,2-3H2,1H3,(H3,9,10,15)/t4?,5-,6+.
What are the key properties of [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 217.22 g/mol, XLogP of -2.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 79410835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).