(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate

C14H21N3O5S2 — CID 142640298

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@]2(C)NS(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S2/c1-14(16-24(15,19)20)7-12(23)8-17(14)13(18)22-9-10-3-5-11(21-2)6-4-10/h3-6,12,16,23H,7-9H2,1-2H3,(H2,15,19,20)/t12-,14+/m0/s1
InChIKeyRVTIMGNDEAEORG-GXTWGEPZSA-N
MW375.47 g/mol
LogP0.85
Rot. Bonds5

About (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 142640298) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID142640298
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](S)C[C@]2(C)NS(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S2/c1-14(16-24(15,19)20)7-12(23)8-17(14)13(18)22-9-10-3-5-11(21-2)6-4-10/h3-6,12,16,23H,7-9H2,1-2H3,(H2,15,19,20)/t12-,14+/m0/s1
InChIKeyRVTIMGNDEAEORG-GXTWGEPZSA-N
XLogP0.85
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981
(4-methoxyphenyl)methyl (2S,4S)-2-[(methoxycarbonylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10713118
(4-methoxyphenyl)methyl (2S,4S)-2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10523761
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-oxopyrrolidin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10618773
(4-nitrophenyl)methyl (4S)-2-[2-[(4-methoxyphenyl)methoxy]-2-oxoethoxy]imino-4-sulfanylpyrrolidine-1-carboxylate
CID 173348266
2-O-tert-butyl 1-O-[(4-nitrophenyl)methyl] (2S,4S)-2-ethenyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 70276005
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54566790

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate (CID 142640298) is (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@@H](S)C[C@]2(C)NS(N)(=O)=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is RVTIMGNDEAEORG-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-14(16-24(15,19)20)7-12(23)8-17(14)13(18)22-9-10-3-5-11(21-2)6-4-10/h3-6,12,16,23H,7-9H2,1-2H3,(H2,15,19,20)/t12-,14+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).