(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine

C12H20BrN3S — CID 167781620

IUPAC(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine
SMILESCC(C)(C)[C@@H]1NCC[C@H]1NCc1cnsc1Br
InChIInChI=1S/C12H20BrN3S/c1-12(2,3)10-9(4-5-14-10)15-6-8-7-16-17-11(8)13/h7,9-10,14-15H,4-6H2,1-3H3/t9-,10-/m1/s1
InChIKeyHJVDVYNCJCFFHR-NXEZZACHSA-N
MW318.28 g/mol
LogP2.77
Rot. Bonds3

About (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine

(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine (PubChem CID 167781620) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine
PubChem CID167781620
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine
SMILESCC(C)(C)[C@@H]1NCC[C@H]1NCc1cnsc1Br
InChIInChI=1S/C12H20BrN3S/c1-12(2,3)10-9(4-5-14-10)15-6-8-7-16-17-11(8)13/h7,9-10,14-15H,4-6H2,1-3H3/t9-,10-/m1/s1
InChIKeyHJVDVYNCJCFFHR-NXEZZACHSA-N
XLogP2.77
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-tert-butylpyrrolidin-3-ol
CID 96636706
(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
CID 143143382
N-[(2-bromophenyl)methyl]-2-tert-butylcyclohexan-1-amine
CID 43433174
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
(2S,3S)-2-methyl-N-[(2,3,5-trichlorophenyl)methyl]pyrrolidin-3-amine
CID 163621205
2-tert-butyl-3-(trifluoromethyl)pyrrolidine
CID 176601473
N-[(5-bromo-1,3-thiazol-2-yl)methyl]-2-methylcyclobutan-1-amine
CID 131041756
2-(2-methylbutan-2-yl)pyrrolidin-3-ol
CID 141133221
N-[(2-bromo-5-chlorophenyl)methyl]-2-tert-butylcyclohexan-1-amine
CID 66160658
(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 11501378
(2S,3R)-N-benzyl-2-phenylpyrrolidin-3-amine
CID 11499795

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine (CID 167781620) is (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine is CC(C)(C)[C@@H]1NCC[C@H]1NCc1cnsc1Br.
What is the InChIKey of (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine?
The InChIKey is HJVDVYNCJCFFHR-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-12(2,3)10-9(4-5-14-10)15-6-8-7-16-17-11(8)13/h7,9-10,14-15H,4-6H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine?
(2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine has a molecular weight of 318.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5-bromo-1,2-thiazol-4-yl)methyl]-2-tert-butylpyrrolidin-3-amine is sourced from PubChem (CID 167781620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).