tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate

C13H24N2O4S — CID 155894661

IUPACtert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)C2(CN)CC2)C1
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-7-4-10(8-15)20(17,18)13(9-14)5-6-13/h10H,4-9,14H2,1-3H3
InChIKeyDWRYBTFPTOYMMR-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.90
Rot. Bonds3

About tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 155894661) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID155894661
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nametert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)C2(CN)CC2)C1
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-7-4-10(8-15)20(17,18)13(9-14)5-6-13/h10H,4-9,14H2,1-3H3
InChIKeyDWRYBTFPTOYMMR-UHFFFAOYSA-N
XLogP0.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 166071281
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tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
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CID 98123514
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-(cyclopropylmethylsulfonyl)piperidine-1-carboxylate
CID 86660374
tert-butyl 3-(1-sulfamoylazetidin-3-yl)oxypyrrolidine-1-carboxylate
CID 167488859
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
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CID 126502774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate (CID 155894661) is tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)C2(CN)CC2)C1.
What is the InChIKey of tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is DWRYBTFPTOYMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-12(2,3)19-11(16)15-7-4-10(8-15)20(17,18)13(9-14)5-6-13/h10H,4-9,14H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).