methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate

C23H31FN2O4 — CID 25389628

IUPACmethyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H31FN2O4/c1-3-16-15-26(22(28)17-4-6-20(24)7-5-17)13-10-19(16)14-21(27)25-11-8-18(9-12-25)23(29)30-2/h4-7,16,18-19H,3,8-15H2,1-2H3/t16-,19-/m0/s1
InChIKeySMXMTCHSRDDFTI-LPHOPBHVSA-N
MW418.51 g/mol
LogP3.12
Rot. Bonds5

About methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 25389628) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID25389628
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Namemethyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H31FN2O4/c1-3-16-15-26(22(28)17-4-6-20(24)7-5-17)13-10-19(16)14-21(27)25-11-8-18(9-12-25)23(29)30-2/h4-7,16,18-19H,3,8-15H2,1-2H3/t16-,19-/m0/s1
InChIKeySMXMTCHSRDDFTI-LPHOPBHVSA-N
XLogP3.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Fluorophenyl)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 754219
(3-Fluorophenyl)[3-(piperidin-1-ylcarbonyl)piperidin-1-yl]methanone
CID 3769094
(4-Fluorophenyl)[3-(piperidin-1-ylcarbonyl)piperidin-1-yl]methanone
CID 3791194
1-(3-Fluorobenzoyl)-4-(3-methylbutanoyl)piperazine
CID 704283
Ethyl 1-[3-(4-ethoxycarbonylpiperidine-1-carbonyl)benzoyl]piperidine-4-carboxylate
CID 1087322
Phenyl[3-(piperidin-1-ylcarbonyl)piperidin-1-yl]methanone
CID 3795136
Ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
(3-Fluorophenyl)-(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233481
[1-[1-(2,5-Difluorobenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 24817703
Methyl 1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinecarboxylate
CID 24819508
1-(2-Methylbenzoyl)piperidine-4-carboxylic acid
CID 754891
1-[4-(4-Fluorobenzoyl)piperazin-1-yl]-3-methylbutan-1-one
CID 776697

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate (CID 25389628) is methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate is CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is SMXMTCHSRDDFTI-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-3-16-15-26(22(28)17-4-6-20(24)7-5-17)13-10-19(16)14-21(27)25-11-8-18(9-12-25)23(29)30-2/h4-7,16,18-19H,3,8-15H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 418.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 25389628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).