(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C18H31ClN2O5S — CID 120680517

IUPAC(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCCCN(C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C18H30N2O5S.ClH/c1-2-3-8-20(15-6-9-26(24,25)12-15)16(21)11-19-10-14-5-4-7-18(14,13-19)17(22)23;/h14-15H,2-13H2,1H3,(H,22,23);1H/t14-,15?,18+;/m0./s1
InChIKeyRADKXONMGIAESF-XSDCBPNDSA-N
MW422.98 g/mol
LogP1.41
Rot. Bonds7

About (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680517) has the molecular formula C18H31ClN2O5S and a molecular weight of 422.98 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680517
Molecular FormulaC18H31ClN2O5S
Molecular Weight422.98 g/mol
Exact Mass422.16
IUPAC Name(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCCCN(C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C18H30N2O5S.ClH/c1-2-3-8-20(15-6-9-26(24,25)12-15)16(21)11-19-10-14-5-4-7-18(14,13-19)17(22)23;/h14-15H,2-13H2,1H3,(H,22,23);1H/t14-,15?,18+;/m0./s1
InChIKeyRADKXONMGIAESF-XSDCBPNDSA-N
XLogP1.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60505525
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
N-butyl-2-cyclopentylsulfonyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97027582
N-butyl-2-cyclopentylsulfonyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 71894374
(3aS,6aR)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681511
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
(3aS,6aR)-2-[2-[butyl(methyl)amino]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001914
N-(1,1-dioxothiolan-3-yl)-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-propylacetamide
CID 55356723

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680517) is (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CCCCN(C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C1CCS(=O)(=O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is RADKXONMGIAESF-XSDCBPNDSA-N. The full InChI is InChI=1S/C18H30N2O5S.ClH/c1-2-3-8-20(15-6-9-26(24,25)12-15)16(21)11-19-10-14-5-4-7-18(14,13-19)17(22)23;/h14-15H,2-13H2,1H3,(H,22,23);1H/t14-,15?,18+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).