ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate

C16H30N2O3 — CID 115539289

IUPACethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
SMILESCCCCCNC(=O)C(C)N1CCCCC1C(=O)OCC
InChIInChI=1S/C16H30N2O3/c1-4-6-8-11-17-15(19)13(3)18-12-9-7-10-14(18)16(20)21-5-2/h13-14H,4-12H2,1-3H3,(H,17,19)
InChIKeyLJUCQWDMEDFGHD-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.10
Rot. Bonds8

About ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate

ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate (PubChem CID 115539289) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
PubChem CID115539289
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
SMILESCCCCCNC(=O)C(C)N1CCCCC1C(=O)OCC
InChIInChI=1S/C16H30N2O3/c1-4-6-8-11-17-15(19)13(3)18-12-9-7-10-14(18)16(20)21-5-2/h13-14H,4-12H2,1-3H3,(H,17,19)
InChIKeyLJUCQWDMEDFGHD-UHFFFAOYSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate
CID 115536975
ethyl 1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]piperidine-2-carboxylate
CID 115539233
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 78913541
ethyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 78912886
methyl (2R)-1-[1-oxo-1-(propylamino)propan-2-yl]piperidine-2-carboxylate
CID 115537824
2-[2-(aminomethyl)azepan-1-yl]-N-pentylpropanamide
CID 116640455
tert-butyl (2R)-1-[1-(butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537692
methyl 1-(1-ethoxy-1-oxopropan-2-yl)piperidine-2-carboxylate
CID 115536932
ethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]pyrrolidine-2-carboxylate
CID 62028568
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 62028386
2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
CID 116640561
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 60718676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate (CID 115539289) is ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate is CCCCCNC(=O)C(C)N1CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate?
The InChIKey is LJUCQWDMEDFGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-6-8-11-17-15(19)13(3)18-12-9-7-10-14(18)16(20)21-5-2/h13-14H,4-12H2,1-3H3,(H,17,19).
What are the key properties of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate?
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]piperidine-2-carboxylate is sourced from PubChem (CID 115539289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).