ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

C21H30FN3O3 — CID 46873779

IUPACethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C21H30FN3O3/c1-3-28-21(27)24-11-8-18(9-12-24)25-10-4-5-17(14-25)23-20(26)19-7-6-16(22)13-15(19)2/h6-7,13,17-18H,3-5,8-12,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyCBBFRJXEYNSBNX-KRWDZBQOSA-N
MW391.49 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 46873779) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID46873779
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(F)cc3C)C2)CC1
InChIInChI=1S/C21H30FN3O3/c1-3-28-21(27)24-11-8-18(9-12-24)25-10-4-5-17(14-25)23-20(26)19-7-6-16(22)13-15(19)2/h6-7,13,17-18H,3-5,8-12,14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyCBBFRJXEYNSBNX-KRWDZBQOSA-N
XLogP2.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873657
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
4-fluoro-2-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 112702652
ethyl 4-[3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239369
ethyl 4-[(3S)-3-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 146644216
ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
CID 25457872
ethyl 4-[3-(cyclopentanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239371
ethyl 4-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 46872062
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluorobenzamide
CID 63110384
ethyl 4-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidine-1-carboxylate
CID 56917298
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (CID 46873779) is ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@H](NC(=O)c3ccc(F)cc3C)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CBBFRJXEYNSBNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-3-28-21(27)24-11-8-18(9-12-24)25-10-4-5-17(14-25)23-20(26)19-7-6-16(22)13-15(19)2/h6-7,13,17-18H,3-5,8-12,14H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46873779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).