tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate

C13H16Cl2N2O3 — CID 131736894

IUPACtert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(17-12(19)20-13(2,3)4)11(18)10-9(15)5-8(14)6-16-10/h5-7H,1-4H3,(H,17,19)/t7-/m0/s1
InChIKeyLFRJIVKTYYIKRB-ZETCQYMHSA-N
MW319.19 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate (PubChem CID 131736894) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
PubChem CID131736894
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Nametert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(17-12(19)20-13(2,3)4)11(18)10-9(15)5-8(14)6-16-10/h5-7H,1-4H3,(H,17,19)/t7-/m0/s1
InChIKeyLFRJIVKTYYIKRB-ZETCQYMHSA-N
XLogP3.48
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate (CID 131736894) is tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is LFRJIVKTYYIKRB-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(17-12(19)20-13(2,3)4)11(18)10-9(15)5-8(14)6-16-10/h5-7H,1-4H3,(H,17,19)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 319.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,5-dichloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131736894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).