1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C12H20F3N3O3 — CID 97212579

IUPAC1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCO[C@H](C)CCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H20F3N3O3/c1-8(21-2)3-5-16-11(20)17-9-4-6-18(10(9)19)7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H2,16,17,20)/t8-,9+/m1/s1
InChIKeyBXHLDQPGYXWRPA-BDAKNGLRSA-N
MW311.30 g/mol
LogP0.87
Rot. Bonds6

About 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 97212579) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID97212579
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCO[C@H](C)CCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H20F3N3O3/c1-8(21-2)3-5-16-11(20)17-9-4-6-18(10(9)19)7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H2,16,17,20)/t8-,9+/m1/s1
InChIKeyBXHLDQPGYXWRPA-BDAKNGLRSA-N
XLogP0.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 96524449
2-(2-methoxyethylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 119784835
2-amino-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pentanamide;hydrochloride
CID 119324342
methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate
CID 97225635
1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea
CID 154748485
4-(methylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butanamide;hydrochloride
CID 119784798
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95767117
2-methyl-3-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]propanoic acid
CID 122066329
3-amino-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-phenylpropanamide
CID 119784807
3-cyclopentyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 128853403
2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185101
2-amino-2-(4-methylphenyl)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 120668477

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 97212579) is 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CO[C@H](C)CCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is BXHLDQPGYXWRPA-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-8(21-2)3-5-16-11(20)17-9-4-6-18(10(9)19)7-12(13,14)15/h8-9H,3-7H2,1-2H3,(H2,16,17,20)/t8-,9+/m1/s1.
What are the key properties of 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 311.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 97212579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).