(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile

C20H25N3O2 — CID 167660875

IUPAC(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
SMILESCOc1cccc(N2CC[C@H](C(=O)C[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)c1
InChIInChI=1S/C20H25N3O2/c1-25-18-4-2-3-16(11-18)22-8-7-14(12-22)20(24)10-15-9-17-5-6-19(15)23(17)13-21/h2-4,11,14-15,17,19H,5-10,12H2,1H3/t14-,15-,17-,19+/m0/s1
InChIKeyRYDVGXIKZHFWAS-RIVXBTQJSA-N
MW339.44 g/mol
LogP2.81
Rot. Bonds5

About (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile

(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile (PubChem CID 167660875) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
PubChem CID167660875
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
SMILESCOc1cccc(N2CC[C@H](C(=O)C[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)c1
InChIInChI=1S/C20H25N3O2/c1-25-18-4-2-3-16(11-18)22-8-7-14(12-22)20(24)10-15-9-17-5-6-19(15)23(17)13-21/h2-4,11,14-15,17,19H,5-10,12H2,1H3/t14-,15-,17-,19+/m0/s1
InChIKeyRYDVGXIKZHFWAS-RIVXBTQJSA-N
XLogP2.81
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile with MolForge

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Related Compounds

(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide
CID 119884236
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027
4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120940743
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 119871026

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile?
The IUPAC name of (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile (CID 167660875) is (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile?
The canonical SMILES for (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile is COc1cccc(N2CC[C@H](C(=O)C[C@@H]3C[C@@H]4CC[C@H]3N4C#N)C2)c1.
What is the InChIKey of (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile?
The InChIKey is RYDVGXIKZHFWAS-RIVXBTQJSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-25-18-4-2-3-16(11-18)22-8-7-14(12-22)20(24)10-15-9-17-5-6-19(15)23(17)13-21/h2-4,11,14-15,17,19H,5-10,12H2,1H3/t14-,15-,17-,19+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile?
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile has a molecular weight of 339.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile is sourced from PubChem (CID 167660875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).