(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol

C12H16N2O4 — CID 113423410

IUPAC(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
SMILESCCOc1cccc(N2CC[C@@H](O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-2-18-11-5-3-4-10(12(11)14(16)17)13-7-6-9(15)8-13/h3-5,9,15H,2,6-8H2,1H3/t9-/m1/s1
InChIKeyKYISUVZKQCNGPK-SECBINFHSA-N
MW252.27 g/mol
LogP1.56
Rot. Bonds4

About (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol

(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol (PubChem CID 113423410) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
PubChem CID113423410
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
SMILESCCOc1cccc(N2CC[C@@H](O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-2-18-11-5-3-4-10(12(11)14(16)17)13-7-6-9(15)8-13/h3-5,9,15H,2,6-8H2,1H3/t9-/m1/s1
InChIKeyKYISUVZKQCNGPK-SECBINFHSA-N
XLogP1.56
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 ≤ 51.56
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

(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
CID 107225458
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
1-(3-hydrazinyl-2-nitrophenyl)pyrrolidin-3-ol
CID 80919019
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
4-(3-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)morpholine
CID 75521043
1-[1-(3-ethoxy-2-nitrophenyl)pyrrolidin-2-yl]propan-2-ol
CID 75485013
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
CID 75522955

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol (CID 113423410) is (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol is CCOc1cccc(N2CC[C@@H](O)C2)c1[N+](=O)[O-].
What is the InChIKey of (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is KYISUVZKQCNGPK-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-11-5-3-4-10(12(11)14(16)17)13-7-6-9(15)8-13/h3-5,9,15H,2,6-8H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol?
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 252.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 113423410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).