tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate

C19H22ClFN2O3 — CID 87765535

IUPACtert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(c1cccc(Cl)n1)C(O)c1ccccc1F
InChIInChI=1S/C19H22ClFN2O3/c1-18(2,3)26-17(25)23-19(4,14-10-7-11-15(20)22-14)16(24)12-8-5-6-9-13(12)21/h5-11,16,24H,1-4H3,(H,23,25)
InChIKeyXPGKYGZOWKWPKJ-UHFFFAOYSA-N
MW380.85 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 87765535) has the molecular formula C19H22ClFN2O3 and a molecular weight of 380.85 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID87765535
Molecular FormulaC19H22ClFN2O3
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Nametert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(c1cccc(Cl)n1)C(O)c1ccccc1F
InChIInChI=1S/C19H22ClFN2O3/c1-18(2,3)26-17(25)23-19(4,14-10-7-11-15(20)22-14)16(24)12-8-5-6-9-13(12)21/h5-11,16,24H,1-4H3,(H,23,25)
InChIKeyXPGKYGZOWKWPKJ-UHFFFAOYSA-N
XLogP4.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 54.35
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,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
(2S,3R)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176458
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate (CID 87765535) is tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(c1cccc(Cl)n1)C(O)c1ccccc1F.
What is the InChIKey of tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is XPGKYGZOWKWPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3/c1-18(2,3)26-17(25)23-19(4,14-10-7-11-15(20)22-14)16(24)12-8-5-6-9-13(12)21/h5-11,16,24H,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 380.85 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-chloro-2-pyridinyl)-1-(2-fluorophenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 87765535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).