(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C24H28N2O4 — CID 45352671

IUPAC(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28N2O4/c25-12-15-1-3-16(4-2-15)14-30-22(28)21-8-20(27)13-26(21)23(29)24-9-17-5-18(10-24)7-19(6-17)11-24/h1-4,17-21,27H,5-11,13-14H2
InChIKeyJLCYEXPPSAGBAV-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.78
Rot. Bonds4

About (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 45352671) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID45352671
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28N2O4/c25-12-15-1-3-16(4-2-15)14-30-22(28)21-8-20(27)13-26(21)23(29)24-9-17-5-18(10-24)7-19(6-17)11-24/h1-4,17-21,27H,5-11,13-14H2
InChIKeyJLCYEXPPSAGBAV-UHFFFAOYSA-N
XLogP2.78
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 45352671) is (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is N#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JLCYEXPPSAGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c25-12-15-1-3-16(4-2-15)14-30-22(28)21-8-20(27)13-26(21)23(29)24-9-17-5-18(10-24)7-19(6-17)11-24/h1-4,17-21,27H,5-11,13-14H2.
What are the key properties of (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 45352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).