tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate

C26H30FN3O3 — CID 135182531

IUPACtert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)33-25(32)29-23-13-21(27)10-11-22(23)28-24(31)20-8-6-17(7-9-20)12-19-15-30(16-19)14-18-4-5-18/h6-13,18H,4-5,14-16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFUXLMFFBYXYHKG-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate

tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate (PubChem CID 135182531) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
PubChem CID135182531
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nametert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)33-25(32)29-23-13-21(27)10-11-22(23)28-24(31)20-8-6-17(7-9-20)12-19-15-30(16-19)14-18-4-5-18/h6-13,18H,4-5,14-16H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyFUXLMFFBYXYHKG-UHFFFAOYSA-N
XLogP5.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate with MolForge

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Related Compounds

N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide
CID 86268314
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tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
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tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
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tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate (CID 135182531) is tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate?
The InChIKey is FUXLMFFBYXYHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-26(2,3)33-25(32)29-23-13-21(27)10-11-22(23)28-24(31)20-8-6-17(7-9-20)12-19-15-30(16-19)14-18-4-5-18/h6-13,18H,4-5,14-16H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate?
tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate has a molecular weight of 451.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate is sourced from PubChem (CID 135182531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).