ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

C22H31N3O5 — CID 5307187

IUPACethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1
InChIInChI=1S/C22H31N3O5/c1-2-30-22(29)25-11-9-18(10-12-25)24-21(28)19-13-15(7-8-16(19)14-26)20(27)23-17-5-3-4-6-17/h7-8,13,17-18,26H,2-6,9-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyRHIPPZVUHDQQLI-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.20
Rot. Bonds6

About ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 5307187) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID5307187
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1
InChIInChI=1S/C22H31N3O5/c1-2-30-22(29)25-11-9-18(10-12-25)24-21(28)19-13-15(7-8-16(19)14-26)20(27)23-17-5-3-4-6-17/h7-8,13,17-18,26H,2-6,9-12,14H2,1H3,(H,23,27)(H,24,28)
InChIKeyRHIPPZVUHDQQLI-UHFFFAOYSA-N
XLogP2.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate (CID 5307187) is ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1.
What is the InChIKey of ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is RHIPPZVUHDQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-2-30-22(29)25-11-9-18(10-12-25)24-21(28)19-13-15(7-8-16(19)14-26)20(27)23-17-5-3-4-6-17/h7-8,13,17-18,26H,2-6,9-12,14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(cyclopentylcarbamoyl)-2-(hydroxymethyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5307187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).