3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C25H32ClNO5 — CID 55939161

IUPAC3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClNO5/c26-19-2-4-21(5-3-19)31-6-1-7-32-23(29)22-11-20(28)15-27(22)24(30)25-12-16-8-17(13-25)10-18(9-16)14-25/h2-5,16-18,20,22,28H,1,6-15H2/t16?,17?,18?,20?,22-,25?/m0/s1
InChIKeyRIZCTIFNMLGHBK-CFYLSCKFSA-N
MW461.99 g/mol
LogP3.83
Rot. Bonds7

About 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55939161) has the molecular formula C25H32ClNO5 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55939161
Molecular FormulaC25H32ClNO5
Molecular Weight461.99 g/mol
Exact Mass461.20
IUPAC Name3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClNO5/c26-19-2-4-21(5-3-19)31-6-1-7-32-23(29)22-11-20(28)15-27(22)24(30)25-12-16-8-17(13-25)10-18(9-16)14-25/h2-5,16-18,20,22,28H,1,6-15H2/t16?,17?,18?,20?,22-,25?/m0/s1
InChIKeyRIZCTIFNMLGHBK-CFYLSCKFSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenoxy)propyl (2S)-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 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55939161) is 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(OCCCOc1ccc(Cl)cc1)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RIZCTIFNMLGHBK-CFYLSCKFSA-N. The full InChI is InChI=1S/C25H32ClNO5/c26-19-2-4-21(5-3-19)31-6-1-7-32-23(29)22-11-20(28)15-27(22)24(30)25-12-16-8-17(13-25)10-18(9-16)14-25/h2-5,16-18,20,22,28H,1,6-15H2/t16?,17?,18?,20?,22-,25?/m0/s1.
What are the key properties of 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 461.99 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55939161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).