tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate

C18H22F2N2O3 — CID 162519678

IUPACtert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1c(CN(C)C(=O)OC(C)(C)C)c[nH]c1-c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O3/c1-18(2,3)25-17(23)22(4)10-11-9-21-15(16(11)24-5)13-7-6-12(19)8-14(13)20/h6-9,21H,10H2,1-5H3
InChIKeyAIUYCJBARITCBF-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 162519678) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID162519678
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1c(CN(C)C(=O)OC(C)(C)C)c[nH]c1-c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O3/c1-18(2,3)25-17(23)22(4)10-11-9-21-15(16(11)24-5)13-7-6-12(19)8-14(13)20/h6-9,21H,10H2,1-5H3
InChIKeyAIUYCJBARITCBF-UHFFFAOYSA-N
XLogP4.34
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[3-(2,4-difluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-6-yl]-N-methylcarbamate
CID 131748618
5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carbaldehyde
CID 162519676
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
CID 145296649
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
CID 69028499
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate (CID 162519678) is tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate is COc1c(CN(C)C(=O)OC(C)(C)C)c[nH]c1-c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is AIUYCJBARITCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-18(2,3)25-17(23)22(4)10-11-9-21-15(16(11)24-5)13-7-6-12(19)8-14(13)20/h6-9,21H,10H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 352.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 162519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).