tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate

C18H35NO2S — CID 123700144

IUPACtert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)CCSCCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2S/c1-17(2,3)11-14-22-13-8-10-15-9-7-12-19(15)16(20)21-18(4,5)6/h15H,7-14H2,1-6H3
InChIKeyNCVVBCOCBDRACO-UHFFFAOYSA-N
MW329.55 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate (PubChem CID 123700144) has the molecular formula C18H35NO2S and a molecular weight of 329.55 g/mol. Its IUPAC name is tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate
PubChem CID123700144
Molecular FormulaC18H35NO2S
Molecular Weight329.55 g/mol
Exact Mass329.24
IUPAC Nametert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)CCSCCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO2S/c1-17(2,3)11-14-22-13-8-10-15-9-7-12-19(15)16(20)21-18(4,5)6/h15H,7-14H2,1-6H3
InChIKeyNCVVBCOCBDRACO-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 123205887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate (CID 123700144) is tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate is CC(C)(C)CCSCCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate?
The InChIKey is NCVVBCOCBDRACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2S/c1-17(2,3)11-14-22-13-8-10-15-9-7-12-19(15)16(20)21-18(4,5)6/h15H,7-14H2,1-6H3.
What are the key properties of tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate has a molecular weight of 329.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3,3-dimethylbutylsulfanyl)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123700144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).