tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C18H27N3O5S — CID 46404764

IUPACtert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)21-10-6-9-15(21)16(22)19-12-13-7-5-8-14(11-13)20-27(4,24)25/h5,7-8,11,15,20H,6,9-10,12H2,1-4H3,(H,19,22)
InChIKeyGZTGZMYRINIHCR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46404764) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID46404764
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)21-10-6-9-15(21)16(22)19-12-13-7-5-8-14(11-13)20-27(4,24)25/h5,7-8,11,15,20H,6,9-10,12H2,1-4H3,(H,19,22)
InChIKeyGZTGZMYRINIHCR-UHFFFAOYSA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 46404764) is tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GZTGZMYRINIHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)21-10-6-9-15(21)16(22)19-12-13-7-5-8-14(11-13)20-27(4,24)25/h5,7-8,11,15,20H,6,9-10,12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46404764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).