(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C21H26N2O3 — CID 11928854

IUPAC(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C21H26N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h6-9,14-15,18-19H,3-5,10,12-13H2,1-2H3/t14-,15-,18-,19+/m1/s1
InChIKeyFOXRFZXRYZCCGH-RGCFKVTRSA-N
MW354.45 g/mol
LogP3.27
Rot. Bonds4

About (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11928854) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11928854
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C21H26N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h6-9,14-15,18-19H,3-5,10,12-13H2,1-2H3/t14-,15-,18-,19+/m1/s1
InChIKeyFOXRFZXRYZCCGH-RGCFKVTRSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11928854) is (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1N1C[C@H](C(=O)OCc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FOXRFZXRYZCCGH-RGCFKVTRSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h6-9,14-15,18-19H,3-5,10,12-13H2,1-2H3/t14-,15-,18-,19+/m1/s1.
What are the key properties of (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11928854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).