methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate

C25H34N2O5 — CID 12018747

IUPACmethyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1ccc(OCCc2cccc(NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C25H34N2O5/c1-24(2,3)32-23(29)27-21-9-7-8-19(26-21)14-15-31-20-12-10-18(11-13-20)16-25(4,5)17-22(28)30-6/h7-13H,14-17H2,1-6H3,(H,26,27,29)
InChIKeyFVIDFFAUVZBSSW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.18
Rot. Bonds9

About methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate

methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate (PubChem CID 12018747) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
PubChem CID12018747
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namemethyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1ccc(OCCc2cccc(NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C25H34N2O5/c1-24(2,3)32-23(29)27-21-9-7-8-19(26-21)14-15-31-20-12-10-18(11-13-20)16-25(4,5)17-22(28)30-6/h7-13H,14-17H2,1-6H3,(H,26,27,29)
InChIKeyFVIDFFAUVZBSSW-UHFFFAOYSA-N
XLogP5.18
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate with MolForge

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Related Compounds

tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
CID 143574272
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253
methyl 3-methyl-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]but-3-enoate
CID 54281184
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]carbamate
CID 67025080
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate (CID 12018747) is methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate is COC(=O)CC(C)(C)Cc1ccc(OCCc2cccc(NC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate?
The InChIKey is FVIDFFAUVZBSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-24(2,3)32-23(29)27-21-9-7-8-19(26-21)14-15-31-20-12-10-18(11-13-20)16-25(4,5)17-22(28)30-6/h7-13H,14-17H2,1-6H3,(H,26,27,29).
What are the key properties of methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate?
methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate has a molecular weight of 442.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate is sourced from PubChem (CID 12018747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).