benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate

C22H25NO4 — CID 102084081

IUPACbenzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CC[C@H](CC(C)=O)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-16(24)14-19-10-13-21(18-8-11-20(26-2)12-9-18)23(19)22(25)27-15-17-6-4-3-5-7-17/h3-9,11-12,19,21H,10,13-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyYYHBTVIEAYUXRO-TZIWHRDSSA-N
MW367.45 g/mol
LogP4.52
Rot. Bonds6

About benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate

benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 102084081) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID102084081
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebenzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc([C@H]2CC[C@H](CC(C)=O)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-16(24)14-19-10-13-21(18-8-11-20(26-2)12-9-18)23(19)22(25)27-15-17-6-4-3-5-7-17/h3-9,11-12,19,21H,10,13-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyYYHBTVIEAYUXRO-TZIWHRDSSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (2S,5R)-2-phenyl-5-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 102028482
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate (CID 102084081) is benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate is COc1ccc([C@H]2CC[C@H](CC(C)=O)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is YYHBTVIEAYUXRO-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16(24)14-19-10-13-21(18-8-11-20(26-2)12-9-18)23(19)22(25)27-15-17-6-4-3-5-7-17/h3-9,11-12,19,21H,10,13-15H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate?
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102084081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).