tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate

C19H25NO4 — CID 101251997

IUPACtert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C1CC(=O)C=CCO1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-14-8-5-4-6-9-14)17-13-15(21)10-7-11-23-17/h4-10,16-17H,11-13H2,1-3H3,(H,20,22)/t16-,17?/m1/s1
InChIKeyYFSDIAUBLQFRIC-TZHYSIJRSA-N
MW331.41 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate (PubChem CID 101251997) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
PubChem CID101251997
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C1CC(=O)C=CCO1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-14-8-5-4-6-9-14)17-13-15(21)10-7-11-23-17/h4-10,16-17H,11-13H2,1-3H3,(H,20,22)/t16-,17?/m1/s1
InChIKeyYFSDIAUBLQFRIC-TZHYSIJRSA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
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tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
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3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate (CID 101251997) is tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C1CC(=O)C=CCO1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate?
The InChIKey is YFSDIAUBLQFRIC-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-16(12-14-8-5-4-6-9-14)17-13-15(21)10-7-11-23-17/h4-10,16-17H,11-13H2,1-3H3,(H,20,22)/t16-,17?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate has a molecular weight of 331.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 101251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).