tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate

C21H28F2N4O5 — CID 166524982

IUPACtert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H]1Nc1cc(F)c(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28F2N4O5/c1-11-7-15(11)24-16-9-14(23)12(8-18(16)27(30)31)19(28)25-17-10-26(6-5-13(17)22)20(29)32-21(2,3)4/h8-9,11,13,15,17,24H,5-7,10H2,1-4H3,(H,25,28)/t11-,13-,15-,17-/m0/s1
InChIKeyNKQDRQLUDVYNGS-ONQXIZJVSA-N
MW454.47 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate (PubChem CID 166524982) has the molecular formula C21H28F2N4O5 and a molecular weight of 454.47 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate
PubChem CID166524982
Molecular FormulaC21H28F2N4O5
Molecular Weight454.47 g/mol
Exact Mass454.20
IUPAC Nametert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H]1Nc1cc(F)c(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28F2N4O5/c1-11-7-15(11)24-16-9-14(23)12(8-18(16)27(30)31)19(28)25-17-10-26(6-5-13(17)22)20(29)32-21(2,3)4/h8-9,11,13,15,17,24H,5-7,10H2,1-4H3,(H,25,28)/t11-,13-,15-,17-/m0/s1
InChIKeyNKQDRQLUDVYNGS-ONQXIZJVSA-N
XLogP3.63
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
CID 166815405
tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
CID 122420195
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate (CID 166524982) is tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate is C[C@H]1C[C@@H]1Nc1cc(F)c(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is NKQDRQLUDVYNGS-ONQXIZJVSA-N. The full InChI is InChI=1S/C21H28F2N4O5/c1-11-7-15(11)24-16-9-14(23)12(8-18(16)27(30)31)19(28)25-17-10-26(6-5-13(17)22)20(29)32-21(2,3)4/h8-9,11,13,15,17,24H,5-7,10H2,1-4H3,(H,25,28)/t11-,13-,15-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate?
tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166524982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).