2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid

C25H32F3N3O10 — CID 67547830

IUPAC2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
SMILESCC(C)N(C(=O)c1cc([N+](=O)[O-])c(OC(C)(C(=O)O)C(=O)O)cc1C(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32F3N3O10/c1-13(2)30(14-8-7-9-29(12-14)22(37)41-23(3,4)5)19(32)15-10-17(31(38)39)18(11-16(15)25(26,27)28)40-24(6,20(33)34)21(35)36/h10-11,13-14H,7-9,12H2,1-6H3,(H,33,34)(H,35,36)/t14-/m1/s1
InChIKeyCEEUNDNTMRORNC-CQSZACIVSA-N
MW591.54 g/mol
LogP4.17
Rot. Bonds8

About 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid

2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid (PubChem CID 67547830) has the molecular formula C25H32F3N3O10 and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
PubChem CID67547830
Molecular FormulaC25H32F3N3O10
Molecular Weight591.54 g/mol
Exact Mass591.20
IUPAC Name2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
SMILESCC(C)N(C(=O)c1cc([N+](=O)[O-])c(OC(C)(C(=O)O)C(=O)O)cc1C(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32F3N3O10/c1-13(2)30(14-8-7-9-29(12-14)22(37)41-23(3,4)5)19(32)15-10-17(31(38)39)18(11-16(15)25(26,27)28)40-24(6,20(33)34)21(35)36/h10-11,13-14H,7-9,12H2,1-6H3,(H,33,34)(H,35,36)/t14-/m1/s1
InChIKeyCEEUNDNTMRORNC-CQSZACIVSA-N
XLogP4.17
TPSA176.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 58376495
tert-butyl (3R)-3-[[4-(1-formylcyclobutyl)sulfanyl-5-(methylamino)-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143821496
tert-butyl 3-[[3-oxo-7-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 77442918
tert-butyl 3-[[2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 77269204
(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67512872
tert-butyl (3R)-3-[[(2R)-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91336500
tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331220
N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 58376522
tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 59223824
tert-butyl (3R)-3-[[3-hydroxy-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143821417
tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 86656348

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid?
The IUPAC name of 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid (CID 67547830) is 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid?
The canonical SMILES for 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid is CC(C)N(C(=O)c1cc([N+](=O)[O-])c(OC(C)(C(=O)O)C(=O)O)cc1C(F)(F)F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid?
The InChIKey is CEEUNDNTMRORNC-CQSZACIVSA-N. The full InChI is InChI=1S/C25H32F3N3O10/c1-13(2)30(14-8-7-9-29(12-14)22(37)41-23(3,4)5)19(32)15-10-17(31(38)39)18(11-16(15)25(26,27)28)40-24(6,20(33)34)21(35)36/h10-11,13-14H,7-9,12H2,1-6H3,(H,33,34)(H,35,36)/t14-/m1/s1.
What are the key properties of 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid?
2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid has a molecular weight of 591.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid is sourced from PubChem (CID 67547830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).