[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol

C18H21N3O3 — CID 134817507

IUPAC[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(N[C@@H]2CCN(Cc3ccccc3)C2)ccc1CO
InChIInChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
InChIKeyBWQQLSMUSJPPCM-QGZVFWFLSA-N
MW327.38 g/mol
LogP2.77
Rot. Bonds6

About [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol

[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol (PubChem CID 134817507) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol
PubChem CID134817507
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(N[C@@H]2CCN(Cc3ccccc3)C2)ccc1CO
InChIInChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
InChIKeyBWQQLSMUSJPPCM-QGZVFWFLSA-N
XLogP2.77
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.77
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 [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol?
The IUPAC name of [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol (CID 134817507) is [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol.
What is the SMILES notation for [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol?
The canonical SMILES for [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol is O=[N+]([O-])c1cc(N[C@@H]2CCN(Cc3ccccc3)C2)ccc1CO.
What is the InChIKey of [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol?
The InChIKey is BWQQLSMUSJPPCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1.
What are the key properties of [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol?
[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol has a molecular weight of 327.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-nitrophenyl]methanol is sourced from PubChem (CID 134817507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).