[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol

C11H15N3O3 — CID 69218686

IUPAC[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESNc1cc(N2CCC[C@H]2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c12-10-6-8(3-4-11(10)14(16)17)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7,12H2/t9-/m0/s1
InChIKeyOTGXJFSCJBPVSQ-VIFPVBQESA-N
MW237.26 g/mol
LogP1.14
Rot. Bonds3

About [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol

[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol (PubChem CID 69218686) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
PubChem CID69218686
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
SMILESNc1cc(N2CCC[C@H]2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c12-10-6-8(3-4-11(10)14(16)17)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7,12H2/t9-/m0/s1
InChIKeyOTGXJFSCJBPVSQ-VIFPVBQESA-N
XLogP1.14
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
[1-(3-hydrazinyl-5-nitrophenyl)pyrrolidin-2-yl]methanol
CID 80898618
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol (CID 69218686) is [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol is Nc1cc(N2CCC[C@H]2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is OTGXJFSCJBPVSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O3/c12-10-6-8(3-4-11(10)14(16)17)13-5-1-2-9(13)7-15/h3-4,6,9,15H,1-2,5,7,12H2/t9-/m0/s1.
What are the key properties of [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol?
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 237.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 69218686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).