tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate

C16H21ClN2O3S — CID 57007246

IUPACtert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3
InChIKeySVAQVWDCRBDWHQ-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate

tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate (PubChem CID 57007246) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
PubChem CID57007246
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Nametert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3
InChIKeySVAQVWDCRBDWHQ-UHFFFAOYSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.22
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 (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
CID 67588985
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-(2-cyano-5-methoxycarbonylphenoxy)ethyl]-5-oxopiperazine-1-carboxylate
CID 20691433
tert-butyl (2S)-4-(3-chlorophenyl)-2-[2-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]ethyl]-5-oxopiperazine-1-carboxylate
CID 20691432
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate
CID 59547353
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (2S)-4-[3-bromo-5-(2-fluoroethoxy)phenyl]-2-(2-hydroxyethyl)-5-oxopiperazine-1-carboxylate
CID 54268793
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
1-(3-chlorophenyl)-5-methyl-4-(5-propan-2-ylpyrazolidine-3-carbonyl)piperazin-2-one
CID 134063969
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
(5S)-1-(3-chlorophenyl)-4-(3,5-difluorobenzoyl)-5-methylpiperazin-2-one
CID 96576956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate (CID 57007246) is tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2cccc(Cl)c2)CC1CS.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
The InChIKey is SVAQVWDCRBDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-16(2,3)22-15(21)19-9-14(20)18(8-13(19)10-23)12-6-4-5-11(17)7-12/h4-7,13,23H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate has a molecular weight of 356.88 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57007246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).