(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol

C12H16N2O4 — CID 81166124

IUPAC(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
SMILESCOc1cc(CN2CC[C@@H](O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-18-12-5-9(4-10(6-12)14(16)17)7-13-3-2-11(15)8-13/h4-6,11,15H,2-3,7-8H2,1H3/t11-/m1/s1
InChIKeyXFQXCYQIQWTQCI-LLVKDONJSA-N
MW252.27 g/mol
LogP1.17
Rot. Bonds4

About (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol

(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol (PubChem CID 81166124) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
PubChem CID81166124
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
SMILESCOc1cc(CN2CC[C@@H](O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-18-12-5-9(4-10(6-12)14(16)17)7-13-3-2-11(15)8-13/h4-6,11,15H,2-3,7-8H2,1H3/t11-/m1/s1
InChIKeyXFQXCYQIQWTQCI-LLVKDONJSA-N
XLogP1.17
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[4-[(3-methoxy-5-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 115315508
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
1-[1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 81145471
1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol (CID 81166124) is (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol is COc1cc(CN2CC[C@@H](O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol?
The InChIKey is XFQXCYQIQWTQCI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12-5-9(4-10(6-12)14(16)17)7-13-3-2-11(15)8-13/h4-6,11,15H,2-3,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol?
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol has a molecular weight of 252.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 81166124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).