(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol

C15H22N2O4 — CID 155949987

IUPAC(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2C[C@@H](O)C[C@H]2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10(2)14-4-3-11(5-15(14)17(20)21)7-16-8-13(19)6-12(16)9-18/h3-5,10,12-13,18-19H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyIVCABRLYLDITEP-STQMWFEESA-N
MW294.35 g/mol
LogP1.65
Rot. Bonds5

About (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol

(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 155949987) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
PubChem CID155949987
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2C[C@@H](O)C[C@H]2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-10(2)14-4-3-11(5-15(14)17(20)21)7-16-8-13(19)6-12(16)9-18/h3-5,10,12-13,18-19H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyIVCABRLYLDITEP-STQMWFEESA-N
XLogP1.65
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol (CID 155949987) is (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol is CC(C)c1ccc(CN2C[C@@H](O)C[C@H]2CO)cc1[N+](=O)[O-].
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is IVCABRLYLDITEP-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)14-4-3-11(5-15(14)17(20)21)7-16-8-13(19)6-12(16)9-18/h3-5,10,12-13,18-19H,6-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol?
(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 294.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155949987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).