methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate

C13H26N2O4S — CID 106607587

IUPACmethyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC1CCCN1)C(C)C
InChIInChI=1S/C13H26N2O4S/c1-11(2)15(10-12-6-4-8-14-12)20(17,18)9-5-7-13(16)19-3/h11-12,14H,4-10H2,1-3H3
InChIKeyVKDXDMUQZCCDCU-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.73
Rot. Bonds8

About methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate

methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate (PubChem CID 106607587) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate
PubChem CID106607587
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC1CCCN1)C(C)C
InChIInChI=1S/C13H26N2O4S/c1-11(2)15(10-12-6-4-8-14-12)20(17,18)9-5-7-13(16)19-3/h11-12,14H,4-10H2,1-3H3
InChIKeyVKDXDMUQZCCDCU-UHFFFAOYSA-N
XLogP0.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]propanoate
CID 106607628
methyl 3-[2-methoxyethyl(pyrrolidin-2-ylmethyl)sulfamoyl]propanoate
CID 106609888
methyl 4-[cyclopentyl(propan-2-yl)sulfamoyl]butanoate
CID 86972402
methyl 3-[[(2S)-pyrrolidin-2-yl]methylsulfonyl]propanoate
CID 97301316
2-methyl-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)propane-2-sulfonamide
CID 106607636
1-cyano-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)methanesulfonamide
CID 106607531
methyl 2-[2-methoxyethyl(pyrrolidin-2-ylmethyl)sulfamoyl]acetate
CID 106609757
methyl 2-[piperidin-3-ylmethyl(propan-2-yl)sulfamoyl]acetate
CID 106630937
methyl 4-piperidin-2-ylbutanoate;hydrochloride
CID 66772062
2-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylpropane-2-sulfonamide
CID 106630208
(2S)-N-cyclopropyl-2-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide
CID 129398896
N-propan-2-yl-2-pyridin-2-yl-N-(pyrrolidin-2-ylmethyl)ethanesulfonamide
CID 106607621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate (CID 106607587) is methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CC1CCCN1)C(C)C.
What is the InChIKey of methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate?
The InChIKey is VKDXDMUQZCCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-11(2)15(10-12-6-4-8-14-12)20(17,18)9-5-7-13(16)19-3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate?
methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate has a molecular weight of 306.43 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[propan-2-yl(pyrrolidin-2-ylmethyl)sulfamoyl]butanoate is sourced from PubChem (CID 106607587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).