benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C24H21F2NO2 — CID 118298662

IUPACbenzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESO=C(N[C@H]1CCc2ccccc2[C@@H]1c1cc(F)ccc1F)OCc1ccccc1
InChIInChI=1S/C24H21F2NO2/c25-18-11-12-21(26)20(14-18)23-19-9-5-4-8-17(19)10-13-22(23)27-24(28)29-15-16-6-2-1-3-7-16/h1-9,11-12,14,22-23H,10,13,15H2,(H,27,28)/t22-,23+/m0/s1
InChIKeyBSEDOOBJIQBFRI-XZOQPEGZSA-N
MW393.43 g/mol
LogP5.34
Rot. Bonds4

About benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 118298662) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID118298662
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Namebenzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESO=C(N[C@H]1CCc2ccccc2[C@@H]1c1cc(F)ccc1F)OCc1ccccc1
InChIInChI=1S/C24H21F2NO2/c25-18-11-12-21(26)20(14-18)23-19-9-5-4-8-17(19)10-13-22(23)27-24(28)29-15-16-6-2-1-3-7-16/h1-9,11-12,14,22-23H,10,13,15H2,(H,27,28)/t22-,23+/m0/s1
InChIKeyBSEDOOBJIQBFRI-XZOQPEGZSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 110751299
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
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benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
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benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
CID 165145770
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 118298662) is benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is O=C(N[C@H]1CCc2ccccc2[C@@H]1c1cc(F)ccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is BSEDOOBJIQBFRI-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H21F2NO2/c25-18-11-12-21(26)20(14-18)23-19-9-5-4-8-17(19)10-13-22(23)27-24(28)29-15-16-6-2-1-3-7-16/h1-9,11-12,14,22-23H,10,13,15H2,(H,27,28)/t22-,23+/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 393.43 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 118298662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).