methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate

C8H15N3O4S — CID 104929236

IUPACmethyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15N3O4S/c1-15-8(12)10-16(13,14)11-3-2-6-4-9-5-7(6)11/h6-7,9H,2-5H2,1H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyWKBWVSLZUVKYDO-NKWVEPMBSA-N
MW249.29 g/mol
LogP-1.12
Rot. Bonds2

About methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate

methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate (PubChem CID 104929236) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate
PubChem CID104929236
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Namemethyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15N3O4S/c1-15-8(12)10-16(13,14)11-3-2-6-4-9-5-7(6)11/h6-7,9H,2-5H2,1H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyWKBWVSLZUVKYDO-NKWVEPMBSA-N
XLogP-1.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(3aS,6aS)-N-tert-butyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonamide
CID 104978113
methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
CID 43597562
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
N-methyl-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonamide
CID 76904465
tert-butyl (2R)-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylate
CID 104929274
(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597671
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 128845992
methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate?
The IUPAC name of methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate (CID 104929236) is methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate.
What is the SMILES notation for methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate?
The canonical SMILES for methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate is COC(=O)NS(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate?
The InChIKey is WKBWVSLZUVKYDO-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-15-8(12)10-16(13,14)11-3-2-6-4-9-5-7(6)11/h6-7,9H,2-5H2,1H3,(H,10,12)/t6-,7+/m0/s1.
What are the key properties of methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate?
methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate has a molecular weight of 249.29 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 104929236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).