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

C23H35N3O6 — CID 142383605

IUPACmethyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H35N3O6/c1-16(2)14-25(19-8-10-24(11-9-19)22(27)15-31-4)20-7-6-18(13-21(20)26(29)30)17(3)12-23(28)32-5/h6-7,13,16-17,19H,8-12,14-15H2,1-5H3/t17-/m1/s1
InChIKeyHQQGWCOKKSBPIF-QGZVFWFLSA-N
MW449.55 g/mol
LogP3.36
Rot. Bonds10

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

methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (PubChem CID 142383605) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
PubChem CID142383605
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Namemethyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
SMILESCOCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H35N3O6/c1-16(2)14-25(19-8-10-24(11-9-19)22(27)15-31-4)20-7-6-18(13-21(20)26(29)30)17(3)12-23(28)32-5/h6-7,13,16-17,19H,8-12,14-15H2,1-5H3/t17-/m1/s1
InChIKeyHQQGWCOKKSBPIF-QGZVFWFLSA-N
XLogP3.36
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
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
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
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-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The IUPAC name of methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate (CID 142383605) is methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate.
What is the SMILES notation for methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The canonical SMILES for methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is COCC(=O)N1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)OC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
The InChIKey is HQQGWCOKKSBPIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-16(2)14-25(19-8-10-24(11-9-19)22(27)15-31-4)20-7-6-18(13-21(20)26(29)30)17(3)12-23(28)32-5/h6-7,13,16-17,19H,8-12,14-15H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate?
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate has a molecular weight of 449.55 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate is sourced from PubChem (CID 142383605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).