tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate

C27H34FNO6 — CID 118199147

IUPACtert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C27H34FNO6/c1-18-22(14-19-10-12-21(28)13-11-19)24(33-15-20-8-6-5-7-9-20)17-32-16-23(25(30)34-18)29-26(31)35-27(2,3)4/h5-13,18,22-24H,14-17H2,1-4H3,(H,29,31)/t18-,22-,23-,24-/m0/s1
InChIKeyUAHFFTGHPYBSNY-IMNFJDCFSA-N
MW487.57 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate (PubChem CID 118199147) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate
PubChem CID118199147
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Nametert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C27H34FNO6/c1-18-22(14-19-10-12-21(28)13-11-19)24(33-15-20-8-6-5-7-9-20)17-32-16-23(25(30)34-18)29-26(31)35-27(2,3)4/h5-13,18,22-24H,14-17H2,1-4H3,(H,29,31)/t18-,22-,23-,24-/m0/s1
InChIKeyUAHFFTGHPYBSNY-IMNFJDCFSA-N
XLogP4.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate with MolForge

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Related Compounds

Naaa-IN-1
CID 73291988
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[4-[4-(trifluoromethyl)phenyl]phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
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[4-(4-fluorophenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
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[4-(4-methylphenyl)phenyl]methyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
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CID 5033207
(4-phenylphenyl)methyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate
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(4-phenylphenyl)methyl N-[(3R,4R)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate
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1-(4-phenylphenyl)ethyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
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2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[(4-phenylphenyl)methoxy]propanoic acid
CID 21921661
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate (CID 118199147) is tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate?
The InChIKey is UAHFFTGHPYBSNY-IMNFJDCFSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-18-22(14-19-10-12-21(28)13-11-19)24(33-15-20-8-6-5-7-9-20)17-32-16-23(25(30)34-18)29-26(31)35-27(2,3)4/h5-13,18,22-24H,14-17H2,1-4H3,(H,29,31)/t18-,22-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7R,8S,9S)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxy-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 118199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).