tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate

C20H31N3O6S — CID 136575995

IUPACtert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2OC)cc(C)c1C
InChIInChI=1S/C20H31N3O6S/c1-12-8-14(9-17(13(12)2)30(26,27)21-6)18(24)22-15-10-23(11-16(15)28-7)19(25)29-20(3,4)5/h8-9,15-16,21H,10-11H2,1-7H3,(H,22,24)
InChIKeyHRVMITDBZDDDQS-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 136575995) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID136575995
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2OC)cc(C)c1C
InChIInChI=1S/C20H31N3O6S/c1-12-8-14(9-17(13(12)2)30(26,27)21-6)18(24)22-15-10-23(11-16(15)28-7)19(25)29-20(3,4)5/h8-9,15-16,21H,10-11H2,1-7H3,(H,22,24)
InChIKeyHRVMITDBZDDDQS-UHFFFAOYSA-N
XLogP1.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 166341629
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 136575995) is tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate is CNS(=O)(=O)c1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2OC)cc(C)c1C.
What is the InChIKey of tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is HRVMITDBZDDDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-12-8-14(9-17(13(12)2)30(26,27)21-6)18(24)22-15-10-23(11-16(15)28-7)19(25)29-20(3,4)5/h8-9,15-16,21H,10-11H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 136575995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).