methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate

C20H30N4O5S — CID 10550994

IUPACmethyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N/N3CCNCC3)C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C20H30N4O5S/c1-3-4-13-29-17-5-7-18(8-6-17)30(26,27)24-15-16(14-19(24)20(25)28-2)22-23-11-9-21-10-12-23/h5-8,19,21H,3-4,9-15H2,1-2H3/b22-16+/t19-/m1/s1
InChIKeyLALVLJXPDPTUSW-NDWLXSOOSA-N
MW438.55 g/mol
LogP1.06
Rot. Bonds8

About methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate

methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate (PubChem CID 10550994) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
PubChem CID10550994
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Namemethyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)N2C/C(=N/N3CCNCC3)C[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C20H30N4O5S/c1-3-4-13-29-17-5-7-18(8-6-17)30(26,27)24-15-16(14-19(24)20(25)28-2)22-23-11-9-21-10-12-23/h5-8,19,21H,3-4,9-15H2,1-2H3/b22-16+/t19-/m1/s1
InChIKeyLALVLJXPDPTUSW-NDWLXSOOSA-N
XLogP1.06
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
CID 10736622
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
N-butoxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 18675482
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
2-methyl-1-(4-propoxyphenyl)sulfonylpiperazine
CID 62672257
methyl (2R,4Z)-4-[(2-methylpropan-2-yl)oxyimino]-1-(4-pyridin-4-yloxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10575412
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate
CID 10600743

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate (CID 10550994) is methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate is CCCCOc1ccc(S(=O)(=O)N2C/C(=N/N3CCNCC3)C[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate?
The InChIKey is LALVLJXPDPTUSW-NDWLXSOOSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-3-4-13-29-17-5-7-18(8-6-17)30(26,27)24-15-16(14-19(24)20(25)28-2)22-23-11-9-21-10-12-23/h5-8,19,21H,3-4,9-15H2,1-2H3/b22-16+/t19-/m1/s1.
What are the key properties of methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate?
methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate is sourced from PubChem (CID 10550994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).