tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate

C19H27FN4O6 — CID 122420195

IUPACtert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
SMILESC[C@H](O)CNc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27FN4O6/c1-12(25)11-21-15-10-14(20)13(9-16(15)24(28)29)17(26)22-5-7-23(8-6-22)18(27)30-19(2,3)4/h9-10,12,21,25H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyPLPUPJHUMOVLSG-LBPRGKRZSA-N
MW426.45 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate (PubChem CID 122420195) has the molecular formula C19H27FN4O6 and a molecular weight of 426.45 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
PubChem CID122420195
Molecular FormulaC19H27FN4O6
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Nametert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
SMILESC[C@H](O)CNc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27FN4O6/c1-12(25)11-21-15-10-14(20)13(9-16(15)24(28)29)17(26)22-5-7-23(8-6-22)18(27)30-19(2,3)4/h9-10,12,21,25H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyPLPUPJHUMOVLSG-LBPRGKRZSA-N
XLogP2.22
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate
CID 166524982
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
CID 166815405
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735
tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate (CID 122420195) is tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate is C[C@H](O)CNc1cc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate?
The InChIKey is PLPUPJHUMOVLSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27FN4O6/c1-12(25)11-21-15-10-14(20)13(9-16(15)24(28)29)17(26)22-5-7-23(8-6-22)18(27)30-19(2,3)4/h9-10,12,21,25H,5-8,11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 122420195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).