tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C22H34N2O5S — CID 139981215

IUPACtert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOCNC(=O)CC[C@@H]1C[C@@H](SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5S/c1-22(2,3)29-21(26)24-13-19(12-17(24)8-11-20(25)23-15-27-4)30-14-16-6-9-18(28-5)10-7-16/h6-7,9-10,17,19H,8,11-15H2,1-5H3,(H,23,25)/t17-,19-/m1/s1
InChIKeyXZRPOVPDDACIND-IEBWSBKVSA-N
MW438.59 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 139981215) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID139981215
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Nametert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOCNC(=O)CC[C@@H]1C[C@@H](SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5S/c1-22(2,3)29-21(26)24-13-19(12-17(24)8-11-20(25)23-15-27-4)30-14-16-6-9-18(28-5)10-7-16/h6-7,9-10,17,19H,8,11-15H2,1-5H3,(H,23,25)/t17-,19-/m1/s1
InChIKeyXZRPOVPDDACIND-IEBWSBKVSA-N
XLogP3.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
butyl (2R,4R)-2-[3-(4-fluorophenyl)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 69432017
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 139981215) is tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is COCNC(=O)CC[C@@H]1C[C@@H](SCc2ccc(OC)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is XZRPOVPDDACIND-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-22(2,3)29-21(26)24-13-19(12-17(24)8-11-20(25)23-15-27-4)30-14-16-6-9-18(28-5)10-7-16/h6-7,9-10,17,19H,8,11-15H2,1-5H3,(H,23,25)/t17-,19-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[3-(methoxymethylamino)-3-oxopropyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139981215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).