(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C25H31NO6 — CID 27933122

IUPAC(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO6/c1-31-22(28)19-4-2-15(3-5-19)14-32-23(29)21-9-20(27)13-26(21)24(30)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,27H,6-14H2,1H3/t16?,17?,18?,20-,21+,25?/m1/s1
InChIKeyDQGKTOUZCAXUEE-XNKRGLCLSA-N
MW441.52 g/mol
LogP2.69
Rot. Bonds5

About (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 27933122) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID27933122
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO6/c1-31-22(28)19-4-2-15(3-5-19)14-32-23(29)21-9-20(27)13-26(21)24(30)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,27H,6-14H2,1H3/t16?,17?,18?,20-,21+,25?/m1/s1
InChIKeyDQGKTOUZCAXUEE-XNKRGLCLSA-N
XLogP2.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 27933122) is (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)c1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DQGKTOUZCAXUEE-XNKRGLCLSA-N. The full InChI is InChI=1S/C25H31NO6/c1-31-22(28)19-4-2-15(3-5-19)14-32-23(29)21-9-20(27)13-26(21)24(30)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,27H,6-14H2,1H3/t16?,17?,18?,20-,21+,25?/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 27933122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).