tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate

C19H22ClFN2O2 — CID 155299135

IUPACtert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate
SMILESCc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN2O2/c1-11-8-13(15-9-17(20)22-10-16(15)21)6-7-14(11)12(2)23-18(24)25-19(3,4)5/h6-10,12H,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyANGHSVWIEGPIEB-GFCCVEGCSA-N
MW364.85 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate (PubChem CID 155299135) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate
PubChem CID155299135
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Nametert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate
SMILESCc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN2O2/c1-11-8-13(15-9-17(20)22-10-16(15)21)6-7-14(11)12(2)23-18(24)25-19(3,4)5/h6-10,12H,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyANGHSVWIEGPIEB-GFCCVEGCSA-N
XLogP5.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.85
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate (CID 155299135) is tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate is Cc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate?
The InChIKey is ANGHSVWIEGPIEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-11-8-13(15-9-17(20)22-10-16(15)21)6-7-14(11)12(2)23-18(24)25-19(3,4)5/h6-10,12H,1-5H3,(H,23,24)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate has a molecular weight of 364.85 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 155299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).