tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate

C15H30N2O3S — CID 106245978

IUPACtert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCSCC(C)(O)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-14(2,3)20-13(18)17-8-6-7-12(17)9-16-10-15(4,19)11-21-5/h12,16,19H,6-11H2,1-5H3
InChIKeyUGRZCBGKLCKHRZ-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106245978) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID106245978
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Nametert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCSCC(C)(O)CNCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-14(2,3)20-13(18)17-8-6-7-12(17)9-16-10-15(4,19)11-21-5/h12,16,19H,6-11H2,1-5H3
InChIKeyUGRZCBGKLCKHRZ-UHFFFAOYSA-N
XLogP2.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2-methylsulfanylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106639321
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106275152
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-hydroxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636931
tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 106634472
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[[(1-ethylcyclobutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106639392
tert-butyl 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106427113
tert-butyl 2-[(2-prop-2-enylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106425616
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate (CID 106245978) is tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate is CSCC(C)(O)CNCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UGRZCBGKLCKHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-14(2,3)20-13(18)17-8-6-7-12(17)9-16-10-15(4,19)11-21-5/h12,16,19H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 318.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106245978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).