methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate

C13H16N2O3 — CID 24773175

IUPACmethyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)NN1C(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-9-8-11(13(17)18-2)15(14-9)12(16)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3/t9-,11-/m1/s1
InChIKeyHXJGOYPTZNIUHX-MWLCHTKSSA-N
MW248.28 g/mol
LogP0.97
Rot. Bonds2

About methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate

methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate (PubChem CID 24773175) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate
PubChem CID24773175
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)NN1C(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3/c1-9-8-11(13(17)18-2)15(14-9)12(16)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3/t9-,11-/m1/s1
InChIKeyHXJGOYPTZNIUHX-MWLCHTKSSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(Tetrahydro-2-oxo-3-furanyl)benzamide
CID 97839
1-Benzoyl-5-methylpyrazolidin-3-one
CID 3377198
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CID 42666
Methyl 2-[(4-fluorophenyl)carbonylamino]-4-methylpentanoate
CID 2915918
methyl N-benzoylvalylvalinate
CID 2956182
BZ-Ala-ome
CID 6364617
methyl (2R)-4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 1526567
methyl (2R)-4-methyl-2-[(3-methylbenzoyl)amino]pentanoate
CID 37992869
methyl (2R)-2-[(4-ethenylbenzoyl)amino]-4-methylpentanoate
CID 57527962
(2S,4S)-Methyl 1-acetyl-4-(benzamido)pyrrolidine-2-carboxylate
CID 11942810
methyl (2R)-2-benzamidopropanoate
CID 2724390
N-Benzoyl-L-valine methyl ester
CID 683980

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate (CID 24773175) is methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate is COC(=O)[C@H]1C[C@@H](C)NN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate?
The InChIKey is HXJGOYPTZNIUHX-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-8-11(13(17)18-2)15(14-9)12(16)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate?
methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-benzoyl-5-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 24773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).