dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate

C14H17NO4 — CID 11369065

IUPACdimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1
InChIInChI=1S/C14H17NO4/c1-18-13(16)10-8-11(14(17)19-2)15-12(10)9-6-4-3-5-7-9/h3-7,10-12,15H,8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyNMNIEPQUYRVLNX-SRVKXCTJSA-N
MW263.29 g/mol
LogP1.05
Rot. Bonds3

About dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate

dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 11369065) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID11369065
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1
InChIInChI=1S/C14H17NO4/c1-18-13(16)10-8-11(14(17)19-2)15-12(10)9-6-4-3-5-7-9/h3-7,10-12,15H,8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyNMNIEPQUYRVLNX-SRVKXCTJSA-N
XLogP1.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-5-phenylpyrrolidine-2-carboxylic acid
CID 12878430
Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 163226062
(2S,3S,4R)-3-Carboxymethyl-4-(1-phenyl-ethyl)-pyrrolidine-2-carboxylic acid
CID 10683926
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819335
methyl (2S,4R,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819339
(2R,5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 44570346
methyl (2S,4S,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572223
methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44572224
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44572225

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate (CID 11369065) is dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@H](c2ccccc2)N1.
What is the InChIKey of dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is NMNIEPQUYRVLNX-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)10-8-11(14(17)19-2)15-12(10)9-6-4-3-5-7-9/h3-7,10-12,15H,8H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S,5R)-5-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 11369065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).