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

C23H35FN2O4 — CID 156761233

IUPACtert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[C@H](C)Nc1cc(C(=O)OC)cc(F)c1C
InChIInChI=1S/C23H35FN2O4/c1-8-16-13-26(22(28)30-23(4,5)6)10-9-18(16)15(3)25-20-12-17(21(27)29-7)11-19(24)14(20)2/h11-12,15-16,18,25H,8-10,13H2,1-7H3/t15-,16+,18+/m0/s1
InChIKeyPTHQLACOBASKOX-LZLYRXPVSA-N
MW422.54 g/mol
LogP5.00
Rot. Bonds5

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

tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate (PubChem CID 156761233) has the molecular formula C23H35FN2O4 and a molecular weight of 422.54 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
PubChem CID156761233
Molecular FormulaC23H35FN2O4
Molecular Weight422.54 g/mol
Exact Mass422.26
IUPAC Nametert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[C@H](C)Nc1cc(C(=O)OC)cc(F)c1C
InChIInChI=1S/C23H35FN2O4/c1-8-16-13-26(22(28)30-23(4,5)6)10-9-18(16)15(3)25-20-12-17(21(27)29-7)11-19(24)14(20)2/h11-12,15-16,18,25H,8-10,13H2,1-7H3/t15-,16+,18+/m0/s1
InChIKeyPTHQLACOBASKOX-LZLYRXPVSA-N
XLogP5.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
(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
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
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,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate (CID 156761233) is tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1[C@H](C)Nc1cc(C(=O)OC)cc(F)c1C.
What is the InChIKey of tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
The InChIKey is PTHQLACOBASKOX-LZLYRXPVSA-N. The full InChI is InChI=1S/C23H35FN2O4/c1-8-16-13-26(22(28)30-23(4,5)6)10-9-18(16)15(3)25-20-12-17(21(27)29-7)11-19(24)14(20)2/h11-12,15-16,18,25H,8-10,13H2,1-7H3/t15-,16+,18+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-ethyl-4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 156761233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).