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Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate

C23H28ClN3O3 — CID 156902921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
SMILESCOC(=O)C[C@@H](Cc1ccccn1)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3/c1-30-21(28)14-18(13-20-5-2-3-11-26-20)22(29)27-12-4-10-23(25,16-27)15-17-6-8-19(24)9-7-17/h2-3,5-9,11,18H,4,10,12-16,25H2,1H3/t18-,23-/m1/s1
InChIKeyPSOABEBMJDNNJC-WZONZLPQSA-N
MW429.95 g/mol
LogP3.02
Rot. Bonds7

About Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate

Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate (PubChem CID 156902921) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate.

Molecular Properties

Compound NameMethyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
PubChem CID156902921
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namemethyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
SMILESCOC(=O)C[C@@H](Cc1ccccn1)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3/c1-30-21(28)14-18(13-20-5-2-3-11-26-20)22(29)27-12-4-10-23(25,16-27)15-17-6-8-19(24)9-7-17/h2-3,5-9,11,18H,4,10,12-16,25H2,1H3/t18-,23-/m1/s1
InChIKeyPSOABEBMJDNNJC-WZONZLPQSA-N
XLogP3.02
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate?
The IUPAC name of Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate (CID 156902921) is methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate.
What is the SMILES notation for Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate?
The canonical SMILES for Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate is COC(=O)C[C@@H](Cc1ccccn1)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate?
The InChIKey is PSOABEBMJDNNJC-WZONZLPQSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-30-21(28)14-18(13-20-5-2-3-11-26-20)22(29)27-12-4-10-23(25,16-27)15-17-6-8-19(24)9-7-17/h2-3,5-9,11,18H,4,10,12-16,25H2,1H3/t18-,23-/m1/s1.
What are the key properties of Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate?
Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate has a molecular weight of 429.95 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate is sourced from PubChem (CID 156902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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