tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate

C16H22N2O3S — CID 168669594

IUPACtert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CS)CC2=O)c1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-5-4-6-13(8-12)18-9-11(10-22)7-14(18)19/h4-6,8,11,22H,7,9-10H2,1-3H3,(H,17,20)
InChIKeySEBSELTXHSUZCL-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate

tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 168669594) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
PubChem CID168669594
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CC(CS)CC2=O)c1
InChIInChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-5-4-6-13(8-12)18-9-11(10-22)7-14(18)19/h4-6,8,11,22H,7,9-10H2,1-3H3,(H,17,20)
InChIKeySEBSELTXHSUZCL-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-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692932
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
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
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methoxyacetamide
CID 168507417
tert-butyl N-[4-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]phenyl]carbamate
CID 46556759
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate (CID 168669594) is tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N2CC(CS)CC2=O)c1.
What is the InChIKey of tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is SEBSELTXHSUZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2,3)21-15(20)17-12-5-4-6-13(8-12)18-9-11(10-22)7-14(18)19/h4-6,8,11,22H,7,9-10H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate?
tert-butyl N-[3-[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-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 168669594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).