tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate

C18H25N3O5 — CID 8947217

IUPACtert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
SMILESCNC(=O)[C@H]1CN(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2O1
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(24)20-10-9-15(22)21-11-14(16(23)19-4)25-13-8-6-5-7-12(13)21/h5-8,14H,9-11H2,1-4H3,(H,19,23)(H,20,24)/t14-/m1/s1
InChIKeyBFLAFFDGDSTDSA-CQSZACIVSA-N
MW363.41 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate (PubChem CID 8947217) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
PubChem CID8947217
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
SMILESCNC(=O)[C@H]1CN(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2O1
InChIInChI=1S/C18H25N3O5/c1-18(2,3)26-17(24)20-10-9-15(22)21-11-14(16(23)19-4)25-13-8-6-5-7-12(13)21/h5-8,14H,9-11H2,1-4H3,(H,19,23)(H,20,24)/t14-/m1/s1
InChIKeyBFLAFFDGDSTDSA-CQSZACIVSA-N
XLogP1.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2S)-4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947227
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid
CID 67626457
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate (CID 8947217) is tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate is CNC(=O)[C@H]1CN(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2O1.
What is the InChIKey of tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate?
The InChIKey is BFLAFFDGDSTDSA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,3)26-17(24)20-10-9-15(22)21-11-14(16(23)19-4)25-13-8-6-5-7-12(13)21/h5-8,14H,9-11H2,1-4H3,(H,19,23)(H,20,24)/t14-/m1/s1.
What are the key properties of tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 8947217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).