methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate

C22H33N3O5 — CID 146553061

IUPACmethyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H33N3O5/c1-15(2)14-24(19-8-10-23(11-9-19)17(4)26)20-7-6-18(13-21(20)25(28)29)16(3)12-22(27)30-5/h6-7,13,15-16,19H,8-12,14H2,1-5H3/t16-/m1/s1
InChIKeyQVGMUHFCNCOQHU-MRXNPFEDSA-N
MW419.52 g/mol
LogP3.73
Rot. Bonds8

About methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate

methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (PubChem CID 146553061) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
PubChem CID146553061
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namemethyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H33N3O5/c1-15(2)14-24(19-8-10-23(11-9-19)17(4)26)20-7-6-18(13-21(20)25(28)29)16(3)12-22(27)30-5/h6-7,13,15-16,19H,8-12,14H2,1-5H3/t16-/m1/s1
InChIKeyQVGMUHFCNCOQHU-MRXNPFEDSA-N
XLogP3.73
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
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

methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
methyl 3-[4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 156632513
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
methyl 3-cyclopropyl-3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-nitrophenyl]propanoate
CID 122586229
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The IUPAC name of methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (CID 146553061) is methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The canonical SMILES for methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is COC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The InChIKey is QVGMUHFCNCOQHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-15(2)14-24(19-8-10-23(11-9-19)17(4)26)20-7-6-18(13-21(20)25(28)29)16(3)12-22(27)30-5/h6-7,13,15-16,19H,8-12,14H2,1-5H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate has a molecular weight of 419.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is sourced from PubChem (CID 146553061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).