tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate

C21H29ClFN3O3 — CID 67066787

IUPACtert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)C(Nc2cc(F)cc(Cl)c2)C2CC2)C1
InChIInChI=1S/C21H29ClFN3O3/c1-21(2,3)29-20(28)26-8-4-5-16(12-26)25-19(27)18(13-6-7-13)24-17-10-14(22)9-15(23)11-17/h9-11,13,16,18,24H,4-8,12H2,1-3H3,(H,25,27)
InChIKeyGVWMWGNJPPGWDI-UHFFFAOYSA-N
MW425.93 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate (PubChem CID 67066787) has the molecular formula C21H29ClFN3O3 and a molecular weight of 425.93 g/mol. Its IUPAC name is tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
PubChem CID67066787
Molecular FormulaC21H29ClFN3O3
Molecular Weight425.93 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)C(Nc2cc(F)cc(Cl)c2)C2CC2)C1
InChIInChI=1S/C21H29ClFN3O3/c1-21(2,3)29-20(28)26-8-4-5-16(12-26)25-19(27)18(13-6-7-13)24-17-10-14(22)9-15(23)11-17/h9-11,13,16,18,24H,4-8,12H2,1-3H3,(H,25,27)
InChIKeyGVWMWGNJPPGWDI-UHFFFAOYSA-N
XLogP4.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
CID 67365681
tert-butyl 3-[[3,5-dichloro-4-(3-fluoro-5-propan-2-ylphenoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 155781882
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 66564157
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate (CID 67066787) is tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)C(Nc2cc(F)cc(Cl)c2)C2CC2)C1.
What is the InChIKey of tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is GVWMWGNJPPGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O3/c1-21(2,3)29-20(28)26-8-4-5-16(12-26)25-19(27)18(13-6-7-13)24-17-10-14(22)9-15(23)11-17/h9-11,13,16,18,24H,4-8,12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 425.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67066787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).