tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

C21H29FN2O5 — CID 71187534

IUPACtert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2CC(F)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29FN2O5/c1-13(14-6-8-15(9-7-14)19(26)28-5)23-18(25)17-12-16(22)10-11-24(17)20(27)29-21(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,23,25)/t13-,16?,17?/m0/s1
InChIKeyVPXMBEHXLYHBLA-IGEOTXOUSA-N
MW408.47 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 71187534) has the molecular formula C21H29FN2O5 and a molecular weight of 408.47 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID71187534
Molecular FormulaC21H29FN2O5
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Nametert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2CC(F)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29FN2O5/c1-13(14-6-8-15(9-7-14)19(26)28-5)23-18(25)17-12-16(22)10-11-24(17)20(27)29-21(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,23,25)/t13-,16?,17?/m0/s1
InChIKeyVPXMBEHXLYHBLA-IGEOTXOUSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 71187534) is tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is COC(=O)c1ccc([C@H](C)NC(=O)C2CC(F)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VPXMBEHXLYHBLA-IGEOTXOUSA-N. The full InChI is InChI=1S/C21H29FN2O5/c1-13(14-6-8-15(9-7-14)19(26)28-5)23-18(25)17-12-16(22)10-11-24(17)20(27)29-21(2,3)4/h6-9,13,16-17H,10-12H2,1-5H3,(H,23,25)/t13-,16?,17?/m0/s1.
What are the key properties of tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71187534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).