tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate

C21H30N2O3S — CID 168707955

IUPACtert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(S)CC2=O)(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O3S/c1-20(2,3)26-19(25)22-11-9-21(10-12-22,16-7-5-4-6-8-16)15-23-14-17(27)13-18(23)24/h4-8,17,27H,9-15H2,1-3H3
InChIKeyCCKWQKCCSQZRTI-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 168707955) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
PubChem CID168707955
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Nametert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(S)CC2=O)(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O3S/c1-20(2,3)26-19(25)22-11-9-21(10-12-22,16-7-5-4-6-8-16)15-23-14-17(27)13-18(23)24/h4-8,17,27H,9-15H2,1-3H3
InChIKeyCCKWQKCCSQZRTI-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168716791
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 4-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl (2R)-2-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]morpholine-4-carboxylate
CID 168707579
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate (CID 168707955) is tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC(S)CC2=O)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is CCKWQKCCSQZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-20(2,3)26-19(25)22-11-9-21(10-12-22,16-7-5-4-6-8-16)15-23-14-17(27)13-18(23)24/h4-8,17,27H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 390.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 168707955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).