ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

C21H31N3O4 — CID 57399810

IUPACethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-12-9-18(10-13-23)24-11-5-7-17(15-24)22-20(25)16-6-4-8-19(14-16)27-2/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyCNCZYARBRUPEET-QGZVFWFLSA-N
MW389.50 g/mol
LogP2.51
Rot. Bonds5

About ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 57399810) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID57399810
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(26)23-12-9-18(10-13-23)24-11-5-7-17(15-24)22-20(25)16-6-4-8-19(14-16)27-2/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyCNCZYARBRUPEET-QGZVFWFLSA-N
XLogP2.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (CID 57399810) is ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CNCZYARBRUPEET-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-28-21(26)23-12-9-18(10-13-23)24-11-5-7-17(15-24)22-20(25)16-6-4-8-19(14-16)27-2/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).