ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate

C18H32N2O4 — CID 42697442

IUPACethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate
SMILESCCCCC(=O)NC(C(=O)N1CCCC(C(=O)OCC)C1)C(C)C
InChIInChI=1S/C18H32N2O4/c1-5-7-10-15(21)19-16(13(3)4)17(22)20-11-8-9-14(12-20)18(23)24-6-2/h13-14,16H,5-12H2,1-4H3,(H,19,21)
InChIKeyXSRPQRRQMZTQOW-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.12
Rot. Bonds8

About ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate

ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate (PubChem CID 42697442) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate
PubChem CID42697442
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nameethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate
SMILESCCCCC(=O)NC(C(=O)N1CCCC(C(=O)OCC)C1)C(C)C
InChIInChI=1S/C18H32N2O4/c1-5-7-10-15(21)19-16(13(3)4)17(22)20-11-8-9-14(12-20)18(23)24-6-2/h13-14,16H,5-12H2,1-4H3,(H,19,21)
InChIKeyXSRPQRRQMZTQOW-UHFFFAOYSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190
ethyl 1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylate
CID 43404443
ethyl 1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate;hydrochloride
CID 120872698
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]butanamide
CID 110349052
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate (CID 42697442) is ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate is CCCCC(=O)NC(C(=O)N1CCCC(C(=O)OCC)C1)C(C)C.
What is the InChIKey of ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate?
The InChIKey is XSRPQRRQMZTQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-5-7-10-15(21)19-16(13(3)4)17(22)20-11-8-9-14(12-20)18(23)24-6-2/h13-14,16H,5-12H2,1-4H3,(H,19,21).
What are the key properties of ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate?
ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-2-(pentanoylamino)butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42697442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).