tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate

C15H25NO5S — CID 164521525

IUPACtert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
SMILESC#CC1(CCCOS(C)(=O)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5S/c1-6-15(10-8-12-20-22(5,18)19)9-7-11-16(15)13(17)21-14(2,3)4/h1H,7-12H2,2-5H3
InChIKeyFEMDCTIGUNYAKU-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate

tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate (PubChem CID 164521525) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
PubChem CID164521525
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
SMILESC#CC1(CCCOS(C)(=O)=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5S/c1-6-15(10-8-12-20-22(5,18)19)9-7-11-16(15)13(17)21-14(2,3)4/h1H,7-12H2,2-5H3
InChIKeyFEMDCTIGUNYAKU-UHFFFAOYSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid
CID 175263297
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
CID 167542095
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
2-ethylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91525373
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate (CID 164521525) is tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate is C#CC1(CCCOS(C)(=O)=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is FEMDCTIGUNYAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-6-15(10-8-12-20-22(5,18)19)9-7-11-16(15)13(17)21-14(2,3)4/h1H,7-12H2,2-5H3.
What are the key properties of tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate?
tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164521525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).