methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate

C22H27FN2O5 — CID 156780484

IUPACmethyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(O[C@@H](CCN(C)C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C22H27FN2O5/c1-22(2,3)30-21(27)25(4)12-11-18(15-9-7-6-8-10-15)29-16-13-17(23)19(24-14-16)20(26)28-5/h6-10,13-14,18H,11-12H2,1-5H3/t18-/m0/s1
InChIKeyLCTMVJLDBSLOMN-SFHVURJKSA-N
MW418.47 g/mol
LogP4.38
Rot. Bonds7

About methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate

methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate (PubChem CID 156780484) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
PubChem CID156780484
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Namemethyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(O[C@@H](CCN(C)C(=O)OC(C)(C)C)c2ccccc2)cc1F
InChIInChI=1S/C22H27FN2O5/c1-22(2,3)30-21(27)25(4)12-11-18(15-9-7-6-8-10-15)29-16-13-17(23)19(24-14-16)20(26)28-5/h6-10,13-14,18H,11-12H2,1-5H3/t18-/m0/s1
InChIKeyLCTMVJLDBSLOMN-SFHVURJKSA-N
XLogP4.38
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
tert-butyl N-[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl]-N-methylcarbamate
CID 151258384
tert-butyl N-methyl-N-[3-phenyl-3-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenoxy]propyl]carbamate
CID 151294931
phenyl N-[3-(4-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 69379640
tert-butyl N-[3-(4-acetylphenyl)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
CID 139836292
tert-butyl N-methyl-N-[3-[2-(4-methyl-7-oxo-1,4-diazepan-1-yl)phenoxy]-3-phenylpropyl]carbamate
CID 151534211
tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 155662008
tert-butyl N-methyl-N-[2-[3-[[methyl(3-methylpentyl)amino]methyl]phenoxy]-2-phenylethyl]carbamate
CID 145395929
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate
CID 139510049

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate (CID 156780484) is methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate is COC(=O)c1ncc(O[C@@H](CCN(C)C(=O)OC(C)(C)C)c2ccccc2)cc1F.
What is the InChIKey of methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate?
The InChIKey is LCTMVJLDBSLOMN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-22(2,3)30-21(27)25(4)12-11-18(15-9-7-6-8-10-15)29-16-13-17(23)19(24-14-16)20(26)28-5/h6-10,13-14,18H,11-12H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate?
methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate is sourced from PubChem (CID 156780484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).