ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate

C11H21N3O4S — CID 114465316

IUPACethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H21N3O4S/c1-2-18-11(15)13-19(16,17)14-6-8-4-3-5-10(12)9(8)7-14/h8-10H,2-7,12H2,1H3,(H,13,15)
InChIKeyDSGUELGPVYHPCI-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.04
Rot. Bonds3

About ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate

ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate (PubChem CID 114465316) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
PubChem CID114465316
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Nameethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H21N3O4S/c1-2-18-11(15)13-19(16,17)14-6-8-4-3-5-10(12)9(8)7-14/h8-10H,2-7,12H2,1H3,(H,13,15)
InChIKeyDSGUELGPVYHPCI-UHFFFAOYSA-N
XLogP0.04
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate with MolForge

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Related Compounds

4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114811337
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
3-[1-(ethoxycarbonylsulfamoyl)piperidin-4-yl]oxypropanoic acid
CID 114462701
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
ethyl N-[2-(methylaminomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114465185
ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
CID 114463033
2-[4-(ethoxycarbonylsulfamoyl)morpholin-2-yl]acetic acid
CID 114462839
2-(3,4-diethoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583940
2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583882
propan-2-yl N-(3-aminoazetidin-1-yl)sulfonylcarbamate
CID 114464921

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate (CID 114465316) is ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate?
The InChIKey is DSGUELGPVYHPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-2-18-11(15)13-19(16,17)14-6-8-4-3-5-10(12)9(8)7-14/h8-10H,2-7,12H2,1H3,(H,13,15).
What are the key properties of ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate?
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate has a molecular weight of 291.37 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate is sourced from PubChem (CID 114465316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).