[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

C11H14N2O3 — CID 11447382

IUPAC[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1
InChIInChI=1S/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1
InChIKeyHCVBBVTZZJFVLA-NSHDSACASA-N
MW222.24 g/mol
LogP1.56
Rot. Bonds3

About [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol

[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol (PubChem CID 11447382) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
PubChem CID11447382
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1
InChIInChI=1S/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1
InChIKeyHCVBBVTZZJFVLA-NSHDSACASA-N
XLogP1.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol (CID 11447382) is [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol is O=[N+]([O-])c1ccc(N2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is HCVBBVTZZJFVLA-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol?
[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 222.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11447382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).