[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate

C13H17Cl2N3O3 — CID 154492335

IUPAC[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESC[C@@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-7(21-12(20)18-13(2,3)4)11(19)16-8-5-6-9(14)17-10(8)15/h5-7H,1-4H3,(H,16,19)(H,18,20)/t7-/m1/s1
InChIKeyATGDEBVDBLZOCB-SSDOTTSWSA-N
MW334.20 g/mol
LogP3.24
Rot. Bonds3

About [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate

[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 154492335) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID154492335
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESC[C@@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-7(21-12(20)18-13(2,3)4)11(19)16-8-5-6-9(14)17-10(8)15/h5-7H,1-4H3,(H,16,19)(H,18,20)/t7-/m1/s1
InChIKeyATGDEBVDBLZOCB-SSDOTTSWSA-N
XLogP3.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,6-dichloro-3-pyridinyl)-2-(propan-2-ylamino)propanamide
CID 118608341
(2S)-2-anilino-N-(2,6-dichloro-3-pyridinyl)propanamide
CID 121412300
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 7351860
(2R)-2-[(2,6-dichloro-3-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 118608342
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 175522325
N-(6-chloro-2-propan-2-yloxy-3-pyridinyl)acetamide
CID 118861387
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
N'-(2,6-dichloro-3-pyridinyl)propanediamide
CID 66548800
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
4-[(6-chloro-2-methyl-3-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 114049220
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 154492335) is [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate is C[C@@H](OC(=O)NC(C)(C)C)C(=O)Nc1ccc(Cl)nc1Cl.
What is the InChIKey of [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is ATGDEBVDBLZOCB-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c1-7(21-12(20)18-13(2,3)4)11(19)16-8-5-6-9(14)17-10(8)15/h5-7H,1-4H3,(H,16,19)(H,18,20)/t7-/m1/s1.
What are the key properties of [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate?
[(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 334.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2,6-dichloro-3-pyridinyl)amino]-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 154492335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).