tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate

C22H33NO5 — CID 69199249

IUPACtert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate
SMILESCC(C)C1CC(C(COCc2ccccc2)N(C)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H33NO5/c1-15(2)17-12-19(27-20(17)24)18(23(6)21(25)28-22(3,4)5)14-26-13-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3
InChIKeyAXUYTTVLOCMXKV-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate

tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate (PubChem CID 69199249) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate
PubChem CID69199249
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate
SMILESCC(C)C1CC(C(COCc2ccccc2)N(C)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H33NO5/c1-15(2)17-12-19(27-20(17)24)18(23(6)21(25)28-22(3,4)5)14-26-13-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3
InChIKeyAXUYTTVLOCMXKV-UHFFFAOYSA-N
XLogP4.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-(1-amino-2-phenylmethoxyethyl)-3-propan-2-yloxolan-2-one
CID 145469363
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-[1-[3-[[2-amino-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 145469318
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[1-[3-[[2-azido-2-(5-oxo-4-propan-2-yloxolan-2-yl)ethoxy]methyl]phenyl]ethyl]carbamate
CID 173487975
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
benzyl (3S)-2-oxo-5-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
CID 16665734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate (CID 69199249) is tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate is CC(C)C1CC(C(COCc2ccccc2)N(C)C(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate?
The InChIKey is AXUYTTVLOCMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-15(2)17-12-19(27-20(17)24)18(23(6)21(25)28-22(3,4)5)14-26-13-16-10-8-7-9-11-16/h7-11,15,17-19H,12-14H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate?
tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-(5-oxo-4-propan-2-yloxolan-2-yl)-2-phenylmethoxyethyl]carbamate is sourced from PubChem (CID 69199249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).