tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H23FN2O3S — CID 138597088

IUPACtert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)c3c2C[C@@H](S)O3)CC1
InChIInChI=1S/C18H23FN2O3S/c1-18(2,3)24-17(22)21-6-4-10(5-7-21)15-11-8-14(25)23-16(11)13(20)9-12(15)19/h4,9,14,25H,5-8,20H2,1-3H3/t14-/m1/s1
InChIKeyFXWRHXKNMHPARV-CQSZACIVSA-N
MW366.46 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138597088) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138597088
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Nametert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)c3c2C[C@@H](S)O3)CC1
InChIInChI=1S/C18H23FN2O3S/c1-18(2,3)24-17(22)21-6-4-10(5-7-21)15-11-8-14(25)23-16(11)13(20)9-12(15)19/h4,9,14,25H,5-8,20H2,1-3H3/t14-/m1/s1
InChIKeyFXWRHXKNMHPARV-CQSZACIVSA-N
XLogP3.62
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[4-[[3,5-difluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165119216
[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium
CID 145426564
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
methyl 4-amino-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 121408974
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146609113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138597088) is tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)c3c2C[C@@H](S)O3)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FXWRHXKNMHPARV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-18(2,3)24-17(22)21-6-4-10(5-7-21)15-11-8-14(25)23-16(11)13(20)9-12(15)19/h4,9,14,25H,5-8,20H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138597088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).