[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate

C17H14F2N2O3 — CID 99634712

IUPAC[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate
SMILESNC(=O)Nc1cccc(C(=O)O[C@H]2CCc3c(F)ccc(F)c32)c1
InChIInChI=1S/C17H14F2N2O3/c18-12-5-6-13(19)15-11(12)4-7-14(15)24-16(22)9-2-1-3-10(8-9)21-17(20)23/h1-3,5-6,8,14H,4,7H2,(H3,20,21,23)/t14-/m0/s1
InChIKeyYXCZYDZHPAPORV-AWEZNQCLSA-N
MW332.31 g/mol
LogP3.30
Rot. Bonds3

About [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate

[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate (PubChem CID 99634712) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate
PubChem CID99634712
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate
SMILESNC(=O)Nc1cccc(C(=O)O[C@H]2CCc3c(F)ccc(F)c32)c1
InChIInChI=1S/C17H14F2N2O3/c18-12-5-6-13(19)15-11(12)4-7-14(15)24-16(22)9-2-1-3-10(8-9)21-17(20)23/h1-3,5-6,8,14H,4,7H2,(H3,20,21,23)/t14-/m0/s1
InChIKeyYXCZYDZHPAPORV-AWEZNQCLSA-N
XLogP3.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate
CID 99634711
cyclopentyl 3-(carbamoylamino)benzoate
CID 47128803
methyl 3-(carbamoylamino)benzoate
CID 2822841
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
3-(carbamoylamino)-N-(4-fluorophenyl)benzamide
CID 8744972
3-(carbamoylamino)-N-cyclopropyl-N-methylbenzamide
CID 47415616
(4-methylphenyl) 3-(carbamoylamino)benzoate
CID 47098186
methyl 3-(2-cyclopropylethoxycarbonylamino)benzoate
CID 175903271
[(1S)-4-[(4-fluoro-3-methylphenyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl] carbamate
CID 153315365
piperidin-4-yl 3-[(4-fluorobenzoyl)amino]benzoate;hydrochloride
CID 102560121
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767

Frequently Asked Questions

What is the IUPAC name of [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate (CID 99634712) is [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate is NC(=O)Nc1cccc(C(=O)O[C@H]2CCc3c(F)ccc(F)c32)c1.
What is the InChIKey of [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate?
The InChIKey is YXCZYDZHPAPORV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c18-12-5-6-13(19)15-11(12)4-7-14(15)24-16(22)9-2-1-3-10(8-9)21-17(20)23/h1-3,5-6,8,14H,4,7H2,(H3,20,21,23)/t14-/m0/s1.
What are the key properties of [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate?
[(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate has a molecular weight of 332.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 99634712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).