ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate

C20H27FN2O4 — CID 78780462

IUPACethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C20H27FN2O4/c1-4-27-20(26)15-9-11-23(12-10-15)19(25)17(13(2)3)22-18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyDPISTOOJNDIMEU-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.38
Rot. Bonds6

About ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate (PubChem CID 78780462) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
PubChem CID78780462
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Nameethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C20H27FN2O4/c1-4-27-20(26)15-9-11-23(12-10-15)19(25)17(13(2)3)22-18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,24)
InChIKeyDPISTOOJNDIMEU-UHFFFAOYSA-N
XLogP2.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 85498372
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 119662801
ethyl 1-[[1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 87056251
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-[1-(3-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide;hydrochloride
CID 119379031
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808213
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 99795481
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429
4-fluoro-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119490050

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate (CID 78780462) is ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
The InChIKey is DPISTOOJNDIMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-4-27-20(26)15-9-11-23(12-10-15)19(25)17(13(2)3)22-18(24)14-5-7-16(21)8-6-14/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78780462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).