methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate

C15H20N2O3 — CID 99859379

IUPACmethyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)N(C)C
InChIInChI=1S/C15H20N2O3/c1-16(2)15(19)17-12(11-7-5-4-6-8-11)9-10-13(17)14(18)20-3/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeySJCAZLYNOXVYEE-OLZOCXBDSA-N
MW276.34 g/mol
LogP2.05
Rot. Bonds2

About methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 99859379) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID99859379
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)N(C)C
InChIInChI=1S/C15H20N2O3/c1-16(2)15(19)17-12(11-7-5-4-6-8-11)9-10-13(17)14(18)20-3/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeySJCAZLYNOXVYEE-OLZOCXBDSA-N
XLogP2.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
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
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
(2R,3S)-N,N-dimethyl-2,3-diphenylaziridine-1-carboxamide
CID 10015778
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 102373546

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate (CID 99859379) is methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)N(C)C.
What is the InChIKey of methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is SJCAZLYNOXVYEE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16(2)15(19)17-12(11-7-5-4-6-8-11)9-10-13(17)14(18)20-3/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-1-(dimethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99859379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).