1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea

C13H25N3O3S — CID 94193995

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)CN1CCCC1
InChIInChI=1S/C13H25N3O3S/c1-11(9-16-5-2-3-6-16)8-14-13(17)15-12-4-7-20(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17)/t11-,12+/m0/s1
InChIKeyZNULVOYKFGYHRF-NWDGAFQWSA-N
MW303.43 g/mol
LogP0.20
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea (PubChem CID 94193995) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea
PubChem CID94193995
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)CN1CCCC1
InChIInChI=1S/C13H25N3O3S/c1-11(9-16-5-2-3-6-16)8-14-13(17)15-12-4-7-20(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17)/t11-,12+/m0/s1
InChIKeyZNULVOYKFGYHRF-NWDGAFQWSA-N
XLogP0.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea with MolForge

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 129367897
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 98753239
N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-(2-cyclopentylethyl)-3-(2-methyl-3-piperidin-1-ylpropyl)urea
CID 55933177
1-[[1-(dimethylamino)cyclopentyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 51081511
3-methyl-2-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]butanoic acid
CID 65226844
1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894169
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62060304
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea (CID 94193995) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea is C[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)CN1CCCC1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea?
The InChIKey is ZNULVOYKFGYHRF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-11(9-16-5-2-3-6-16)8-14-13(17)15-12-4-7-20(18,19)10-12/h11-12H,2-10H2,1H3,(H2,14,15,17)/t11-,12+/m0/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea has a molecular weight of 303.43 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea is sourced from PubChem (CID 94193995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).