ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate

C18H30N4O5 — CID 46457323

IUPACethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)CNC(=O)C2CC2)CC1
InChIInChI=1S/C18H30N4O5/c1-2-27-18(26)22-10-7-14(8-11-22)21-15(23)4-3-9-19-16(24)12-20-17(25)13-5-6-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyCLHWTXBBVDDRHE-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.15
Rot. Bonds9

About ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate (PubChem CID 46457323) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate
PubChem CID46457323
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nameethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)CNC(=O)C2CC2)CC1
InChIInChI=1S/C18H30N4O5/c1-2-27-18(26)22-10-7-14(8-11-22)21-15(23)4-3-9-19-16(24)12-20-17(25)13-5-6-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,25)(H,21,23)
InChIKeyCLHWTXBBVDDRHE-UHFFFAOYSA-N
XLogP0.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate (CID 46457323) is ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)CNC(=O)C2CC2)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate?
The InChIKey is CLHWTXBBVDDRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-2-27-18(26)22-10-7-14(8-11-22)21-15(23)4-3-9-19-16(24)12-20-17(25)13-5-6-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,25)(H,21,23).
What are the key properties of ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 0.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(cyclopropanecarbonylamino)acetyl]amino]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 46457323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).