(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol

C19H27N2O4+ — CID 100798704

IUPAC(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol
SMILESC#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C19H27N2O4/c1-4-19(2,3)25-15-18(22)14-21(11-5-6-12-21)13-16-7-9-17(10-8-16)20(23)24/h1,7-10,18,22H,5-6,11-15H2,2-3H3/q+1/t18-/m1/s1
InChIKeyNNDZOKDWEVFNAL-GOSISDBHSA-N
MW347.44 g/mol
LogP2.49
Rot. Bonds8

About (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol

(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol (PubChem CID 100798704) has the molecular formula C19H27N2O4+ and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol
PubChem CID100798704
Molecular FormulaC19H27N2O4+
Molecular Weight347.44 g/mol
Exact Mass347.20
IUPAC Name(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol
SMILESC#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C19H27N2O4/c1-4-19(2,3)25-15-18(22)14-21(11-5-6-12-21)13-16-7-9-17(10-8-16)20(23)24/h1,7-10,18,22H,5-6,11-15H2,2-3H3/q+1/t18-/m1/s1
InChIKeyNNDZOKDWEVFNAL-GOSISDBHSA-N
XLogP2.49
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.49
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
CID 100798686
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol (CID 100798704) is (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol is C#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol?
The InChIKey is NNDZOKDWEVFNAL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H27N2O4/c1-4-19(2,3)25-15-18(22)14-21(11-5-6-12-21)13-16-7-9-17(10-8-16)20(23)24/h1,7-10,18,22H,5-6,11-15H2,2-3H3/q+1/t18-/m1/s1.
What are the key properties of (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol?
(2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol has a molecular weight of 347.44 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methylbut-3-yn-2-yloxy)-3-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 100798704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).