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

C23H29N3O4 — CID 123289391

IUPACtert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H29N3O4/c1-16(27)24-13-19-15-26(14-17-8-6-5-7-9-17)20-12-18(10-11-21(20)29-19)25-22(28)30-23(2,3)4/h5-12,19H,13-15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOAMVTTMTJOCKGP-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.94
Rot. Bonds5

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

tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123289391) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123289391
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H29N3O4/c1-16(27)24-13-19-15-26(14-17-8-6-5-7-9-17)20-12-18(10-11-21(20)29-19)25-22(28)30-23(2,3)4/h5-12,19H,13-15H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOAMVTTMTJOCKGP-UHFFFAOYSA-N
XLogP3.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118163533
tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180998
(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
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180793
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 N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180876
tert-butyl N-[2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123968276
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180618
tert-butyl 2-[(2R)-4-benzyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157194590
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077
tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123337390
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(2-methylimidazo[1,2-c]pyrimidin-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 140747563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123289391) is tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(Cc2ccccc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is OAMVTTMTJOCKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(27)24-13-19-15-26(14-17-8-6-5-7-9-17)20-12-18(10-11-21(20)29-19)25-22(28)30-23(2,3)4/h5-12,19H,13-15H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 3.94, 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-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123289391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).