tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate

C19H28N2O3S — CID 39964873

IUPACtert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-7-10-16(21)17(22)20-11-13-25-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyMSZVGRLWGAINSO-MRXNPFEDSA-N
MW364.51 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 39964873) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID39964873
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nametert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-7-10-16(21)17(22)20-11-13-25-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyMSZVGRLWGAINSO-MRXNPFEDSA-N
XLogP3.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 141027104
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 55938893
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate (CID 39964873) is tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCSCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is MSZVGRLWGAINSO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-19(2,3)24-18(23)21-12-7-10-16(21)17(22)20-11-13-25-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 39964873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).