Skip to content

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

C21H31FN2O4 — CID 156761026

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.