methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate

C16H21NO3 — CID 137333536

IUPACmethyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-13(18)12-10-16(2,15(19)20-3)17-14(12)11-8-6-5-7-9-11/h5-9,12,14,17H,4,10H2,1-3H3/t12-,14+,16+/m0/s1
InChIKeyWSAUDZJCMOATGD-JGGQBBKZSA-N
MW275.35 g/mol
LogP2.25
Rot. Bonds4

About methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate

methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate (PubChem CID 137333536) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
PubChem CID137333536
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
SMILESCCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-4-13(18)12-10-16(2,15(19)20-3)17-14(12)11-8-6-5-7-9-11/h5-9,12,14,17H,4,10H2,1-3H3/t12-,14+,16+/m0/s1
InChIKeyWSAUDZJCMOATGD-JGGQBBKZSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R,5S)-5-(3-methoxyphenyl)-2-methyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333560
methyl (2S,4S,5R)-4-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 97109270
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 13480326
4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 101412379
dimethyl (2R,3R,4R,5S)-2-ethyl-3-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 135007567
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
propan-2-yl (4R,5R)-2-methyl-4-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 10739825
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate (CID 137333536) is methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate is CCC(=O)[C@@H]1C[C@](C)(C(=O)OC)N[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate?
The InChIKey is WSAUDZJCMOATGD-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-13(18)12-10-16(2,15(19)20-3)17-14(12)11-8-6-5-7-9-11/h5-9,12,14,17H,4,10H2,1-3H3/t12-,14+,16+/m0/s1.
What are the key properties of methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137333536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).