methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate

C19H21NO3 — CID 59468954

IUPACmethyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C19H21NO3/c1-22-19(21)18-11-10-17(20-18)15-8-5-9-16(12-15)23-13-14-6-3-2-4-7-14/h2-9,12,17-18,20H,10-11,13H2,1H3/t17-,18+/m1/s1
InChIKeyQLHLTKKCIJDVLO-MSOLQXFVSA-N
MW311.38 g/mol
LogP3.23
Rot. Bonds5

About methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate

methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 59468954) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID59468954
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C19H21NO3/c1-22-19(21)18-11-10-17(20-18)15-8-5-9-16(12-15)23-13-14-6-3-2-4-7-14/h2-9,12,17-18,20H,10-11,13H2,1H3/t17-,18+/m1/s1
InChIKeyQLHLTKKCIJDVLO-MSOLQXFVSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
CID 112693420
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
methyl 5-(3-methoxyphenyl)thiomorpholine-3-carboxylate
CID 65171376
(2S)-2-(3-phenylmethoxyphenyl)piperazine;hydrochloride
CID 171193942
5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4565972
(4R)-5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7811036
methyl 1-[(2S)-2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
CID 135353132
methyl 1-[2-amino-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
CID 135353136

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate (CID 59468954) is methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2cccc(OCc3ccccc3)c2)N1.
What is the InChIKey of methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is QLHLTKKCIJDVLO-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-19(21)18-11-10-17(20-18)15-8-5-9-16(12-15)23-13-14-6-3-2-4-7-14/h2-9,12,17-18,20H,10-11,13H2,1H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59468954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).