(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide

C18H26N3O4S+ — CID 11944308

IUPAC(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c19-18(23)16-7-4-9-20(16)12-17(22)21(11-14-5-2-1-3-6-14)15-8-10-26(24,25)13-15/h1-3,5-6,15-16H,4,7-13H2,(H2,19,23)/p+1/t15-,16-/m1/s1
InChIKeyKXYZLNRYKVDKTQ-HZPDHXFCSA-O
MW380.49 g/mol
LogP-1.27
Rot. Bonds6

About (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide

(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 11944308) has the molecular formula C18H26N3O4S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID11944308
Molecular FormulaC18H26N3O4S+
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c19-18(23)16-7-4-9-20(16)12-17(22)21(11-14-5-2-1-3-6-14)15-8-10-26(24,25)13-15/h1-3,5-6,15-16H,4,7-13H2,(H2,19,23)/p+1/t15-,16-/m1/s1
InChIKeyKXYZLNRYKVDKTQ-HZPDHXFCSA-O
XLogP-1.27
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide with MolForge

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Related Compounds

methyl 1-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754460
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
(2R)-1-[2-(N-cyclohexylanilino)-2-oxoethyl]piperidin-1-ium-2-carboxamide
CID 9304512
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8781862
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide (CID 11944308) is (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@H]1CCC[NH+]1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is KXYZLNRYKVDKTQ-HZPDHXFCSA-O. The full InChI is InChI=1S/C18H25N3O4S/c19-18(23)16-7-4-9-20(16)12-17(22)21(11-14-5-2-1-3-6-14)15-8-10-26(24,25)13-15/h1-3,5-6,15-16H,4,7-13H2,(H2,19,23)/p+1/t15-,16-/m1/s1.
What are the key properties of (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide?
(2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 380.49 g/mol, XLogP of -1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 11944308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).