ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate

C19H30N2O5S — CID 102527887

IUPACethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)NOC
InChIInChI=1S/C19H30N2O5S/c1-6-12-19(17(22)26-7-2)14-21(13-18(19,4)20-25-5)27(23,24)16-10-8-15(3)9-11-16/h8-11,20H,6-7,12-14H2,1-5H3
InChIKeyAWDPMSQYQHNLDR-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.26
Rot. Bonds8

About ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate

ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate (PubChem CID 102527887) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate
PubChem CID102527887
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Nameethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate
SMILESCCCC1(C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)NOC
InChIInChI=1S/C19H30N2O5S/c1-6-12-19(17(22)26-7-2)14-21(13-18(19,4)20-25-5)27(23,24)16-10-8-15(3)9-11-16/h8-11,20H,6-7,12-14H2,1-5H3
InChIKeyAWDPMSQYQHNLDR-UHFFFAOYSA-N
XLogP2.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
CID 171989433
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate (CID 102527887) is ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate is CCCC1(C(=O)OCC)CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)NOC.
What is the InChIKey of ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate?
The InChIKey is AWDPMSQYQHNLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-6-12-19(17(22)26-7-2)14-21(13-18(19,4)20-25-5)27(23,24)16-10-8-15(3)9-11-16/h8-11,20H,6-7,12-14H2,1-5H3.
What are the key properties of ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate?
ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 102527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).