tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate

C18H23F2NO2 — CID 171661743

IUPACtert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H23F2NO2/c1-18(2,3)23-17(22)21-16-11-5-4-10(6-11)15(16)12-7-13(19)9-14(20)8-12/h7-11,15-16H,4-6H2,1-3H3,(H,21,22)/t10-,11+,15-,16-/m1/s1
InChIKeyADQPBVUCJPLYSY-OXUXUCFPSA-N
MW323.38 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 171661743) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID171661743
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H23F2NO2/c1-18(2,3)23-17(22)21-16-11-5-4-10(6-11)15(16)12-7-13(19)9-14(20)8-12/h7-11,15-16H,4-6H2,1-3H3,(H,21,22)/t10-,11+,15-,16-/m1/s1
InChIKeyADQPBVUCJPLYSY-OXUXUCFPSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Related Compounds

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Tert-butyl (2-(3,5-difluorophenyl)octyl)carbamate
CID 171661731
tert-butyl N-(2-fluoro-2-phenylcyclohexyl)carbamate
CID 12739505
tert-butyl N-[(1R,2S)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 53763328
tert-Butyl-3-fluoro-3-(2-fluorobenzyl)cyclohexylcarbamate
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tert-butyl N-[3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate
CID 68772393
tert-butyl N-[(1S,6R)-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]carbamate
CID 68772394
Tert-butyl trans-3-(aminomethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-ylcarbamate
CID 68772395
tert-butyl N-[2-(2,4-difluorophenyl)cyclopentyl]carbamate
CID 91314578
ethyl N-(1-benzyl-5-fluoro-2,3-dihydro-1H-inden-2-yl)carbamate
CID 123321841
tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate (CID 171661743) is tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is ADQPBVUCJPLYSY-OXUXUCFPSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-18(2,3)23-17(22)21-16-11-5-4-10(6-11)15(16)12-7-13(19)9-14(20)8-12/h7-11,15-16H,4-6H2,1-3H3,(H,21,22)/t10-,11+,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 323.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3R,4R)-3-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 171661743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).