[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol

C14H20N2O5 — CID 27267040

IUPAC[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(CN2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-10(8-15-5-3-4-11(15)9-17)12(16(18)19)7-14(13)21-2/h6-7,11,17H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyOIDTUERXEMTVOY-NSHDSACASA-N
MW296.32 g/mol
LogP1.57
Rot. Bonds6

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

[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 27267040) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID27267040
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(CN2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-10(8-15-5-3-4-11(15)9-17)12(16(18)19)7-14(13)21-2/h6-7,11,17H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyOIDTUERXEMTVOY-NSHDSACASA-N
XLogP1.57
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.57
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'}

Analyze [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
[(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62734794
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(1R,8aR)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6555340
(1R,8aS)-1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464114
1-cyclohexyl-2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867939
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (CID 27267040) is [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is COc1cc(CN2CCC[C@H]2CO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is OIDTUERXEMTVOY-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-13-6-10(8-15-5-3-4-11(15)9-17)12(16(18)19)7-14(13)21-2/h6-7,11,17H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 296.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 27267040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).