(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H22F2N2O3 — CID 124858948

IUPAC(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H22F2N2O3/c19-18(20)25-16-4-2-1-3-14(16)22-8-7-11(10-22)21-17(23)13-9-12-5-6-15(13)24-12/h1-4,11-13,15,18H,5-10H2,(H,21,23)/t11-,12-,13+,15-/m1/s1
InChIKeySSPYDZMKUDCCIE-GUIRCDHDSA-N
MW352.38 g/mol
LogP2.55
Rot. Bonds5

About (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124858948) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124858948
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H22F2N2O3/c19-18(20)25-16-4-2-1-3-14(16)22-8-7-11(10-22)21-17(23)13-9-12-5-6-15(13)24-12/h1-4,11-13,15,18H,5-10H2,(H,21,23)/t11-,12-,13+,15-/m1/s1
InChIKeySSPYDZMKUDCCIE-GUIRCDHDSA-N
XLogP2.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 95629122
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 56791669
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 91646113
N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 124565166
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86963270
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002641
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-5-(furan-2-yl)-1,3-oxazole-4-carboxamide
CID 86963309
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 124564998
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
CID 119882877
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111921319

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 124858948) is (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SSPYDZMKUDCCIE-GUIRCDHDSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c19-18(20)25-16-4-2-1-3-14(16)22-8-7-11(10-22)21-17(23)13-9-12-5-6-15(13)24-12/h1-4,11-13,15,18H,5-10H2,(H,21,23)/t11-,12-,13+,15-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 352.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124858948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).