[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone

C21H32N2O2 — CID 70897416

IUPAC[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESCOCc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2/c1-17-6-12-20(23(17)21(24)22-14-4-3-5-15-22)13-11-18-7-9-19(10-8-18)16-25-2/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyAULKSPMIWJMUDD-YLJYHZDGSA-N
MW344.50 g/mol
LogP4.22
Rot. Bonds5

About [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone

[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 70897416) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
PubChem CID70897416
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESCOCc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H32N2O2/c1-17-6-12-20(23(17)21(24)22-14-4-3-5-15-22)13-11-18-7-9-19(10-8-18)16-25-2/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyAULKSPMIWJMUDD-YLJYHZDGSA-N
XLogP4.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone 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 [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone (CID 70897416) is [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone is COCc1ccc(CC[C@H]2CC[C@@H](C)N2C(=O)N2CCCCC2)cc1.
What is the InChIKey of [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is AULKSPMIWJMUDD-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17-6-12-20(23(17)21(24)22-14-4-3-5-15-22)13-11-18-7-9-19(10-8-18)16-25-2/h7-10,17,20H,3-6,11-16H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 344.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70897416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).