methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate

C15H17NO3 — CID 166418821

IUPACmethyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1[C@@H](C(=O)OC)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-14(17)16-12(11-7-5-4-6-8-11)9-10-13(16)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m0/s1
InChIKeyKTEDXXQCJPKCKN-QWHCGFSZSA-N
MW259.31 g/mol
LogP2.08
Rot. Bonds3

About methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate

methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate (PubChem CID 166418821) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
PubChem CID166418821
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1[C@@H](C(=O)OC)CC[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-14(17)16-12(11-7-5-4-6-8-11)9-10-13(16)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m0/s1
InChIKeyKTEDXXQCJPKCKN-QWHCGFSZSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99859379
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99795624
methyl (2S,5S)-1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 99795621
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 150439119
methyl (2S,4R,5S)-4-benzyl-1-prop-2-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 10903091
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate (CID 166418821) is methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate is C=CC(=O)N1[C@@H](C(=O)OC)CC[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate?
The InChIKey is KTEDXXQCJPKCKN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-14(17)16-12(11-7-5-4-6-8-11)9-10-13(16)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate?
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 166418821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).