tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate

C16H22N2O3S — CID 168669589

IUPACtert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N1CC(CS)CC1=O
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-6-4-5-7-13(12)18-9-11(10-22)8-14(18)19/h4-7,11,22H,8-10H2,1-3H3,(H,17,20)
InChIKeyBNEGXUIYLRKRHS-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate

tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 168669589) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
PubChem CID168669589
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N1CC(CS)CC1=O
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-6-4-5-7-13(12)18-9-11(10-22)8-14(18)19/h4-7,11,22H,8-10H2,1-3H3,(H,17,20)
InChIKeyBNEGXUIYLRKRHS-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
tert-butyl N-[1-methyl-3-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]pyrazol-4-yl]carbamate
CID 131735445
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
CID 18694366
tert-butyl N-[2-[[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168680586
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
CID 168680548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate (CID 168669589) is tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1N1CC(CS)CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is BNEGXUIYLRKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-6-4-5-7-13(12)18-9-11(10-22)8-14(18)19/h4-7,11,22H,8-10H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 168669589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).