tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate

C17H23N5O2S — CID 169049392

IUPACtert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H]2c2csc(N)n2)nc1
InChIInChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)20-11-6-7-14(19-9-11)22-8-4-5-13(22)12-10-25-15(18)21-12/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,18,21)(H,20,23)/t13-/m1/s1
InChIKeyJHUNXHCEEBRMTB-CYBMUJFWSA-N
MW361.47 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate (PubChem CID 169049392) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate
PubChem CID169049392
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H]2c2csc(N)n2)nc1
InChIInChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)20-11-6-7-14(19-9-11)22-8-4-5-13(22)12-10-25-15(18)21-12/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,18,21)(H,20,23)/t13-/m1/s1
InChIKeyJHUNXHCEEBRMTB-CYBMUJFWSA-N
XLogP3.81
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate (CID 169049392) is tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(N2CCC[C@@H]2c2csc(N)n2)nc1.
What is the InChIKey of tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate?
The InChIKey is JHUNXHCEEBRMTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)20-11-6-7-14(19-9-11)22-8-4-5-13(22)12-10-25-15(18)21-12/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,18,21)(H,20,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate?
tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 361.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 169049392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).