(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H18N2O6 — CID 58757584

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H18N2O6/c1-21-12-6-10(11(16(19)20)7-13(12)22-2)14(18)15-5-3-4-9(15)8-17/h6-7,9,17H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyDKSZLDOUMJLRNS-VIFPVBQESA-N
MW310.31 g/mol
LogP1.21
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 58757584) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID58757584
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H18N2O6/c1-21-12-6-10(11(16(19)20)7-13(12)22-2)14(18)15-5-3-4-9(15)8-17/h6-7,9,17H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyDKSZLDOUMJLRNS-VIFPVBQESA-N
XLogP1.21
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
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

(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 164715949
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 58757584) is (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DKSZLDOUMJLRNS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O6/c1-21-12-6-10(11(16(19)20)7-13(12)22-2)14(18)15-5-3-4-9(15)8-17/h6-7,9,17H,3-5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 310.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58757584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).