[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

C20H25F2NO4 — CID 98401762

IUPAC[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C20H25F2NO4/c1-11(17-10-13-3-4-15(17)9-13)23-18(24)12(2)26-19(25)14-5-7-16(8-6-14)27-20(21)22/h5-8,11-13,15,17,20H,3-4,9-10H2,1-2H3,(H,23,24)/t11-,12-,13-,15-,17-/m1/s1
InChIKeyMHJOGDJMUSFXMV-YFSOCPOTSA-N
MW381.42 g/mol
LogP3.77
Rot. Bonds7

About [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 98401762) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID98401762
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Name[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C20H25F2NO4/c1-11(17-10-13-3-4-15(17)9-13)23-18(24)12(2)26-19(25)14-5-7-16(8-6-14)27-20(21)22/h5-8,11-13,15,17,20H,3-4,9-10H2,1-2H3,(H,23,24)/t11-,12-,13-,15-,17-/m1/s1
InChIKeyMHJOGDJMUSFXMV-YFSOCPOTSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401760
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylphenoxy)propanamide
CID 124713228
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 4876666
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 124828290
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
CID 4835977
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 51163159
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 98390886

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (CID 98401762) is [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is C[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is MHJOGDJMUSFXMV-YFSOCPOTSA-N. The full InChI is InChI=1S/C20H25F2NO4/c1-11(17-10-13-3-4-15(17)9-13)23-18(24)12(2)26-19(25)14-5-7-16(8-6-14)27-20(21)22/h5-8,11-13,15,17,20H,3-4,9-10H2,1-2H3,(H,23,24)/t11-,12-,13-,15-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 381.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 98401762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).