tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate

C17H23FN2O5 — CID 99811573

IUPACtert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-7-8-24-10-13(20)15(21)19-11-5-6-14(23-4)12(18)9-11/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyBMKOXNIUZNGBSB-ZDUSSCGKSA-N
MW354.38 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate (PubChem CID 99811573) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate
PubChem CID99811573
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nametert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-7-8-24-10-13(20)15(21)19-11-5-6-14(23-4)12(18)9-11/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyBMKOXNIUZNGBSB-ZDUSSCGKSA-N
XLogP2.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-acetyl-N-(3-fluoro-4-methoxyphenyl)morpholine-3-carboxamide
CID 97244740
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
CID 143659142
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl 3-(2,5-difluoropyridine-4-carbonyl)morpholine-4-carboxylate
CID 146014037
tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142736563
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate (CID 99811573) is tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate is COc1ccc(NC(=O)[C@@H]2COCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate?
The InChIKey is BMKOXNIUZNGBSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)20-7-8-24-10-13(20)15(21)19-11-5-6-14(23-4)12(18)9-11/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 99811573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).