tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate

C18H25F2NO5 — CID 146885124

IUPACtert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
SMILESCOc1cc(F)c(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C18H25F2NO5/c1-17(2,3)25-14(22)10-21(16(23)26-18(4,5)6)15-12(19)8-11(24-7)9-13(15)20/h8-9H,10H2,1-7H3
InChIKeySVQNJLAEOQQDPJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate

tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate (PubChem CID 146885124) has the molecular formula C18H25F2NO5 and a molecular weight of 373.40 g/mol. Its IUPAC name is tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
PubChem CID146885124
Molecular FormulaC18H25F2NO5
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Nametert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
SMILESCOc1cc(F)c(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C18H25F2NO5/c1-17(2,3)25-14(22)10-21(16(23)26-18(4,5)6)15-12(19)8-11(24-7)9-13(15)20/h8-9H,10H2,1-7H3
InChIKeySVQNJLAEOQQDPJ-UHFFFAOYSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
tert-butyl 3-(2-fluoro-5-methoxyanilino)propanoate
CID 103257490
tert-butyl 2-(N-ethyl-3,4-difluoroanilino)acetate
CID 56525385
tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
CID 157379722
tert-butyl 2-[(2,6-difluoro-4-methylbenzoyl)-(5-hydroxy-2-methoxycyclohepta-1,3,6-trien-1-yl)amino]acetate
CID 143091171
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
CID 19360270
tert-butyl N-(3-bromo-5-methoxyphenyl)-N-(cyclopropylmethyl)carbamate
CID 162369960
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl N-[5-methoxy-3-(methylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The IUPAC name of tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate (CID 146885124) is tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate is COc1cc(F)c(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
The InChIKey is SVQNJLAEOQQDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO5/c1-17(2,3)25-14(22)10-21(16(23)26-18(4,5)6)15-12(19)8-11(24-7)9-13(15)20/h8-9H,10H2,1-7H3.
What are the key properties of tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate?
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate has a molecular weight of 373.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate is sourced from PubChem (CID 146885124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).