tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate

C14H29N3O4S — CID 106333070

IUPACtert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCNS(C)(=O)=O
InChIInChI=1S/C14H29N3O4S/c1-14(2,3)21-13(18)17-10-5-7-12(17)11-15-8-6-9-16-22(4,19)20/h12,15-16H,5-11H2,1-4H3
InChIKeyTYESMCQPHQDIHV-UHFFFAOYSA-N
MW335.47 g/mol
LogP0.91
Rot. Bonds7

About tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106333070) has the molecular formula C14H29N3O4S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID106333070
Molecular FormulaC14H29N3O4S
Molecular Weight335.47 g/mol
Exact Mass335.19
IUPAC Nametert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCCNS(C)(=O)=O
InChIInChI=1S/C14H29N3O4S/c1-14(2,3)21-13(18)17-10-5-7-12(17)11-15-8-6-9-16-22(4,19)20/h12,15-16H,5-11H2,1-4H3
InChIKeyTYESMCQPHQDIHV-UHFFFAOYSA-N
XLogP0.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[2-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 65142558
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate (CID 106333070) is tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCCNS(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is TYESMCQPHQDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O4S/c1-14(2,3)21-13(18)17-10-5-7-12(17)11-15-8-6-9-16-22(4,19)20/h12,15-16H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106333070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).