tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate

C28H36FNO5 — CID 123731761

IUPACtert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(OCc2ccccc2)C1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FNO5/c1-19-23(17-20-13-15-22(29)16-14-20)25(33-18-21-9-6-5-7-10-21)12-8-11-24(26(31)34-19)30-27(32)35-28(2,3)4/h5-7,9-10,13-16,19,23-25H,8,11-12,17-18H2,1-4H3,(H,30,32)
InChIKeyDNNWSLVGWDKNLE-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate

tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate (PubChem CID 123731761) has the molecular formula C28H36FNO5 and a molecular weight of 485.60 g/mol. Its IUPAC name is tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
PubChem CID123731761
Molecular FormulaC28H36FNO5
Molecular Weight485.60 g/mol
Exact Mass485.26
IUPAC Nametert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(OCc2ccccc2)C1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FNO5/c1-19-23(17-20-13-15-22(29)16-14-20)25(33-18-21-9-6-5-7-10-21)12-8-11-24(26(31)34-19)30-27(32)35-28(2,3)4/h5-7,9-10,13-16,19,23-25H,8,11-12,17-18H2,1-4H3,(H,30,32)
InChIKeyDNNWSLVGWDKNLE-UHFFFAOYSA-N
XLogP5.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652331
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate (CID 123731761) is tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(OCc2ccccc2)C1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate?
The InChIKey is DNNWSLVGWDKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO5/c1-19-23(17-20-13-15-22(29)16-14-20)25(33-18-21-9-6-5-7-10-21)12-8-11-24(26(31)34-19)30-27(32)35-28(2,3)4/h5-7,9-10,13-16,19,23-25H,8,11-12,17-18H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate?
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate has a molecular weight of 485.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate is sourced from PubChem (CID 123731761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).