(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid

C20H27N3O5 — CID 122114674

IUPAC(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H](C(=O)O)[C@@H]3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27N3O5/c1-13-7-10-21(11-8-13)17-6-5-15(12-18(17)23(27)28)19(24)22-9-3-4-16(14(22)2)20(25)26/h5-6,12-14,16H,3-4,7-11H2,1-2H3,(H,25,26)/t14-,16-/m0/s1
InChIKeyLVNUHCLJQLDCMP-HOCLYGCPSA-N
MW389.45 g/mol
LogP3.16
Rot. Bonds4

About (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid (PubChem CID 122114674) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
PubChem CID122114674
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H](C(=O)O)[C@@H]3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27N3O5/c1-13-7-10-21(11-8-13)17-6-5-15(12-18(17)23(27)28)19(24)22-9-3-4-16(14(22)2)20(25)26/h5-6,12-14,16H,3-4,7-11H2,1-2H3,(H,25,26)/t14-,16-/m0/s1
InChIKeyLVNUHCLJQLDCMP-HOCLYGCPSA-N
XLogP3.16
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 46454720

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid (CID 122114674) is (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid is CC1CCN(c2ccc(C(=O)N3CCC[C@H](C(=O)O)[C@@H]3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid?
The InChIKey is LVNUHCLJQLDCMP-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13-7-10-21(11-8-13)17-6-5-15(12-18(17)23(27)28)19(24)22-9-3-4-16(14(22)2)20(25)26/h5-6,12-14,16H,3-4,7-11H2,1-2H3,(H,25,26)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).