tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H31N3O4 — CID 118180998

IUPACtert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)N[C@H](C)C1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H31N3O4/c1-16(25-17(2)28)22-15-27(14-18-9-7-6-8-10-18)20-13-19(11-12-21(20)30-22)26-23(29)31-24(3,4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t16-,22?/m1/s1
InChIKeyLGJSTUWGKPYVET-XESZBRCGSA-N
MW425.53 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180998) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180998
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)N[C@H](C)C1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H31N3O4/c1-16(25-17(2)28)22-15-27(14-18-9-7-6-8-10-18)20-13-19(11-12-21(20)30-22)26-23(29)31-24(3,4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t16-,22?/m1/s1
InChIKeyLGJSTUWGKPYVET-XESZBRCGSA-N
XLogP4.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123289391
(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118163533
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118169333
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180888
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 129168751
2-[[(2S)-4-benzyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
CID 122638061
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157194590
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180877
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180879
[2-[(1S)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616081
CID 90012286
CID 90012286
2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180998) is tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)N[C@H](C)C1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is LGJSTUWGKPYVET-XESZBRCGSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(25-17(2)28)22-15-27(14-18-9-7-6-8-10-18)20-13-19(11-12-21(20)30-22)26-23(29)31-24(3,4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t16-,22?/m1/s1.
What are the key properties of tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).