tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate

C11H22N2O2S — CID 57257295

IUPACtert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCSCC1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-5-8(7-16-4)9(12)6-13/h8-9H,5-7,12H2,1-4H3
InChIKeySHMRVVQVWRQWQE-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 57257295) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID57257295
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCSCC1CN(C(=O)OC(C)(C)C)CC1N
InChIInChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-5-8(7-16-4)9(12)6-13/h8-9H,5-7,12H2,1-4H3
InChIKeySHMRVVQVWRQWQE-UHFFFAOYSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 158798793
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-amino-4-(ethylaminomethyl)pyrrolidine-1-carboxylate
CID 130934068
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 57257295) is tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate is CSCC1CN(C(=O)OC(C)(C)C)CC1N.
What is the InChIKey of tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is SHMRVVQVWRQWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2,3)15-10(14)13-5-8(7-16-4)9(12)6-13/h8-9H,5-7,12H2,1-4H3.
What are the key properties of tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 246.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57257295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).