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

C18H19Cl2FN2O2 — CID 155299140

IUPACtert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl
InChIInChI=1S/C18H19Cl2FN2O2/c1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21/h5-10H,1-4H3,(H,23,24)/t10-/m1/s1
InChIKeyIMQUSKUROAYFDR-SNVBAGLBSA-N
MW385.27 g/mol
LogP5.78
Rot. Bonds3

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

tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate (PubChem CID 155299140) has the molecular formula C18H19Cl2FN2O2 and a molecular weight of 385.27 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
PubChem CID155299140
Molecular FormulaC18H19Cl2FN2O2
Molecular Weight385.27 g/mol
Exact Mass384.08
IUPAC Nametert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl
InChIInChI=1S/C18H19Cl2FN2O2/c1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21/h5-10H,1-4H3,(H,23,24)/t10-/m1/s1
InChIKeyIMQUSKUROAYFDR-SNVBAGLBSA-N
XLogP5.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.78
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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Related Compounds

[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
CID 155288648
N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
CID 167604387
[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
CID 155288050
tert-butyl N-[(1S)-1-[4-(2,5-difluoro-4-hydroxyphenyl)phenyl]ethyl]carbamate
CID 178085901
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
CID 67979243
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl N-[(1S)-1-(2-chloro-5-fluoro-8-methylquinolin-3-yl)ethyl]carbamate
CID 140576941
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate (CID 155299140) is tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate?
The InChIKey is IMQUSKUROAYFDR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O2/c1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21/h5-10H,1-4H3,(H,23,24)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate has a molecular weight of 385.27 g/mol, XLogP of 5.78, 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-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 155299140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).