tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate

C14H20N2O3S — CID 124709775

IUPACtert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cc(N)ccc2SC1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-10-7-18-11-6-9(15)4-5-12(11)20-8-10/h4-6,10H,7-8,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOMRISPGHBSUJHB-JTQLQIEISA-N
MW296.39 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate

tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate (PubChem CID 124709775) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate
PubChem CID124709775
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2cc(N)ccc2SC1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-10-7-18-11-6-9(15)4-5-12(11)20-8-10/h4-6,10H,7-8,15H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyOMRISPGHBSUJHB-JTQLQIEISA-N
XLogP2.65
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
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tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate (CID 124709775) is tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COc2cc(N)ccc2SC1.
What is the InChIKey of tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate?
The InChIKey is OMRISPGHBSUJHB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(17)16-10-7-18-11-6-9(15)4-5-12(11)20-8-10/h4-6,10H,7-8,15H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate?
tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate has a molecular weight of 296.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]carbamate is sourced from PubChem (CID 124709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).