tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

C25H29F2N3O3 — CID 130292960

IUPACtert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)N1CC(F)C1
InChIInChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-19-7-5-4-6-16(19)12-20(21)28-23(31)22(30-13-18(27)14-30)15-8-10-17(26)11-9-15/h4-11,18,20-22H,12-14H2,1-3H3,(H,28,31)(H,29,32)/t20-,21?,22?/m0/s1
InChIKeyWLZJDZOBICLNIO-HWELCPFYSA-N
MW457.52 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 130292960) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID130292960
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)N1CC(F)C1
InChIInChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-19-7-5-4-6-16(19)12-20(21)28-23(31)22(30-13-18(27)14-30)15-8-10-17(26)11-9-15/h4-11,18,20-22H,12-14H2,1-3H3,(H,28,31)(H,29,32)/t20-,21?,22?/m0/s1
InChIKeyWLZJDZOBICLNIO-HWELCPFYSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130277537
tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292885
tert-butyl N-[(1S,2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292899
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292809
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 137441238
[(1S,2S)-2-[[(2S)-2-(4-fluorophenyl)butanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 130277303
[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 137441284
(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
CID 137441352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 130292960) is tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1)N1CC(F)C1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is WLZJDZOBICLNIO-HWELCPFYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-19-7-5-4-6-16(19)12-20(21)28-23(31)22(30-13-18(27)14-30)15-8-10-17(26)11-9-15/h4-11,18,20-22H,12-14H2,1-3H3,(H,28,31)(H,29,32)/t20-,21?,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 457.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 130292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).