tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate

C13H20ClFN2O2 — CID 175915383

IUPACtert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate
SMILESC[C@H](CC1=C(F)N=CCC1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClFN2O2/c1-8(17-12(18)19-13(2,3)4)7-9-10(14)5-6-16-11(9)15/h6,8,10H,5,7H2,1-4H3,(H,17,18)/t8-,10?/m1/s1
InChIKeyVRSGAHZILGKGKM-HNHGDDPOSA-N
MW290.77 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate (PubChem CID 175915383) has the molecular formula C13H20ClFN2O2 and a molecular weight of 290.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate
PubChem CID175915383
Molecular FormulaC13H20ClFN2O2
Molecular Weight290.77 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate
SMILESC[C@H](CC1=C(F)N=CCC1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClFN2O2/c1-8(17-12(18)19-13(2,3)4)7-9-10(14)5-6-16-11(9)15/h6,8,10H,5,7H2,1-4H3,(H,17,18)/t8-,10?/m1/s1
InChIKeyVRSGAHZILGKGKM-HNHGDDPOSA-N
XLogP3.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate (CID 175915383) is tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate is C[C@H](CC1=C(F)N=CCC1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate?
The InChIKey is VRSGAHZILGKGKM-HNHGDDPOSA-N. The full InChI is InChI=1S/C13H20ClFN2O2/c1-8(17-12(18)19-13(2,3)4)7-9-10(14)5-6-16-11(9)15/h6,8,10H,5,7H2,1-4H3,(H,17,18)/t8-,10?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate has a molecular weight of 290.77 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 175915383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).