methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane

C23H40N2O9 — CID 145325726

IUPACmethane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
SMILESC.CCC.CO.COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC2CO)cc1OC
InChIInChI=1S/C18H24N2O8.C3H8.CH4O.CH4/c1-26-15-9-13(18(23)19-7-3-5-12(19)11-21)14(20(24)25)10-16(15)28-8-4-6-17(22)27-2;1-3-2;1-2;/h9-10,12,21H,3-8,11H2,1-2H3;3H2,1-2H3;2H,1H3;1H4
InChIKeyGZGZFJXHBXTDOG-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.19
Rot. Bonds9

About methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane

methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane (PubChem CID 145325726) has the molecular formula C23H40N2O9 and a molecular weight of 488.58 g/mol. Its IUPAC name is methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane.

Molecular Properties

Compound Namemethane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
PubChem CID145325726
Molecular FormulaC23H40N2O9
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Namemethane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
SMILESC.CCC.CO.COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC2CO)cc1OC
InChIInChI=1S/C18H24N2O8.C3H8.CH4O.CH4/c1-26-15-9-13(18(23)19-7-3-5-12(19)11-21)14(20(24)25)10-16(15)28-8-4-6-17(22)27-2;1-3-2;1-2;/h9-10,12,21H,3-8,11H2,1-2H3;3H2,1-2H3;2H,1H3;1H4
InChIKeyGZGZFJXHBXTDOG-UHFFFAOYSA-N
XLogP3.19
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
CID 161053351
methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate
CID 140774933
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167

Frequently Asked Questions

What is the IUPAC name of methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?
The IUPAC name of methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane (CID 145325726) is methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane.
What is the SMILES notation for methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?
The canonical SMILES for methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane is C.CCC.CO.COC(=O)CCCOc1cc([N+](=O)[O-])c(C(=O)N2CCCC2CO)cc1OC.
What is the InChIKey of methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?
The InChIKey is GZGZFJXHBXTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8.C3H8.CH4O.CH4/c1-26-15-9-13(18(23)19-7-3-5-12(19)11-21)14(20(24)25)10-16(15)28-8-4-6-17(22)27-2;1-3-2;1-2;/h9-10,12,21H,3-8,11H2,1-2H3;3H2,1-2H3;2H,1H3;1H4.
What are the key properties of methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane?
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane has a molecular weight of 488.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane is sourced from PubChem (CID 145325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).