tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate

C28H37FN2O6 — CID 69193257

IUPACtert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2c1
InChIInChI=1S/C28H37FN2O6/c1-27(2,3)37-26(32)31-24-12-8-17(35-25(24)14-19-16-34-28(4,5)36-19)7-10-20-21-13-18(33-6)9-11-23(21)30-15-22(20)29/h7,9-11,13,15,17,19,24-25H,8,12,14,16H2,1-6H3,(H,31,32)/t17-,19?,24-,25-/m1/s1
InChIKeyYWOSZYZJFQWPQQ-IPMBONDKSA-N
MW516.61 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate

tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate (PubChem CID 69193257) has the molecular formula C28H37FN2O6 and a molecular weight of 516.61 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
PubChem CID69193257
Molecular FormulaC28H37FN2O6
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Nametert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2c1
InChIInChI=1S/C28H37FN2O6/c1-27(2,3)37-26(32)31-24-12-8-17(35-25(24)14-19-16-34-28(4,5)36-19)7-10-20-21-13-18(33-6)9-11-23(21)30-15-22(20)29/h7,9-11,13,15,17,19,24-25H,8,12,14,16H2,1-6H3,(H,31,32)/t17-,19?,24-,25-/m1/s1
InChIKeyYWOSZYZJFQWPQQ-IPMBONDKSA-N
XLogP5.38
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193963
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
CID 67996305
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 67996106
tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
CID 67366628
tert-butyl N-[4-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]cyclohexyl]carbamate
CID 86730705
tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
CID 71118498
tert-butyl N-[4-[(1S)-1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]carbamate
CID 68631993
tert-butyl N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69192070
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl N-[(1S,3S)-3-[(6-methoxy-4-methylquinolin-2-yl)amino]cyclopentyl]carbamate
CID 86608909
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
CID 166246631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate (CID 69193257) is tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate is COc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC4COC(C)(C)O4)O3)c2c1.
What is the InChIKey of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate?
The InChIKey is YWOSZYZJFQWPQQ-IPMBONDKSA-N. The full InChI is InChI=1S/C28H37FN2O6/c1-27(2,3)37-26(32)31-24-12-8-17(35-25(24)14-19-16-34-28(4,5)36-19)7-10-20-21-13-18(33-6)9-11-23(21)30-15-22(20)29/h7,9-11,13,15,17,19,24-25H,8,12,14,16H2,1-6H3,(H,31,32)/t17-,19?,24-,25-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate?
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate has a molecular weight of 516.61 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate is sourced from PubChem (CID 69193257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).