(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid

C18H24N2O5 — CID 122115004

IUPAC(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-11-13(17(22)23)6-5-9-19(11)16(21)12-7-8-14(18(2,3)4)15(10-12)20(24)25/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyUQQKIVUICJALFT-DGCLKSJQSA-N
MW348.40 g/mol
LogP3.22
Rot. Bonds3

About (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115004) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122115004
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-11-13(17(22)23)6-5-9-19(11)16(21)12-7-8-14(18(2,3)4)15(10-12)20(24)25/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,22,23)/t11-,13-/m1/s1
InChIKeyUQQKIVUICJALFT-DGCLKSJQSA-N
XLogP3.22
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114816
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
(4-tert-butyl-3-nitrophenyl)-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]methanone
CID 99630945
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid (CID 122115004) is (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UQQKIVUICJALFT-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-11-13(17(22)23)6-5-9-19(11)16(21)12-7-8-14(18(2,3)4)15(10-12)20(24)25/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,22,23)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).