tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate

C21H31FN2O4 — CID 156761026

IUPACtert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(C)c(N[C@@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31FN2O4/c1-13-17(22)11-16(19(25)27-6)12-18(13)23-14(2)15-7-9-24(10-8-15)20(26)28-21(3,4)5/h11-12,14-15,23H,7-10H2,1-6H3/t14-/m0/s1
InChIKeyHYDJCPMHZNTNEF-AWEZNQCLSA-N
MW394.49 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate (PubChem CID 156761026) has the molecular formula C21H31FN2O4 and a molecular weight of 394.49 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
PubChem CID156761026
Molecular FormulaC21H31FN2O4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(C)c(N[C@@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31FN2O4/c1-13-17(22)11-16(19(25)27-6)12-18(13)23-14(2)15-7-9-24(10-8-15)20(26)28-21(3,4)5/h11-12,14-15,23H,7-10H2,1-6H3/t14-/m0/s1
InChIKeyHYDJCPMHZNTNEF-AWEZNQCLSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761233
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
(3S,4S)-4-[1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]-3-methylpiperidine-1-carboxylic acid
CID 166745867
tert-butyl (3S,4S)-4-[(1S)-1-[2-(difluoromethoxy)-3-fluoro-5-methoxycarbonylanilino]ethyl]-3-methylpiperidine-1-carboxylate
CID 156761240
4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745812
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate (CID 156761026) is tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate is COC(=O)c1cc(F)c(C)c(N[C@@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The InChIKey is HYDJCPMHZNTNEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H31FN2O4/c1-13-17(22)11-16(19(25)27-6)12-18(13)23-14(2)15-7-9-24(10-8-15)20(26)28-21(3,4)5/h11-12,14-15,23H,7-10H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156761026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).