(5-amino-2-pyrrolidin-1-ylphenyl) acetate

C12H16N2O2 — CID 165348807

IUPAC(5-amino-2-pyrrolidin-1-ylphenyl) acetate
SMILESCC(=O)Oc1cc(N)ccc1N1CCCC1
InChIInChI=1S/C12H16N2O2/c1-9(15)16-12-8-10(13)4-5-11(12)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyBJRNXAYUOFYVFS-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.79
Rot. Bonds2

About (5-amino-2-pyrrolidin-1-ylphenyl) acetate

(5-amino-2-pyrrolidin-1-ylphenyl) acetate (PubChem CID 165348807) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (5-amino-2-pyrrolidin-1-ylphenyl) acetate.

Molecular Properties

Compound Name(5-amino-2-pyrrolidin-1-ylphenyl) acetate
PubChem CID165348807
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(5-amino-2-pyrrolidin-1-ylphenyl) acetate
SMILESCC(=O)Oc1cc(N)ccc1N1CCCC1
InChIInChI=1S/C12H16N2O2/c1-9(15)16-12-8-10(13)4-5-11(12)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyBJRNXAYUOFYVFS-UHFFFAOYSA-N
XLogP1.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-4-pyrrolidin-1-ylaniline
CID 165357451
2-acetyloxy-5-aminobenzoic acid
CID 13140652
5-amino-2-(azepan-1-yl)-N-methylbenzamide
CID 100651466
2-(5-amino-2-piperidin-1-ylphenyl)propanoic acid
CID 10538526
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
5-amino-N-ethyl-2-piperidin-1-ylbenzamide
CID 100651237
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
5-amino-2-(azepan-1-yl)-N-(2-methoxyethyl)benzamide
CID 100651536
3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
CID 132591450
N-(5-amino-2-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91675480

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyrrolidin-1-ylphenyl) acetate?
The IUPAC name of (5-amino-2-pyrrolidin-1-ylphenyl) acetate (CID 165348807) is (5-amino-2-pyrrolidin-1-ylphenyl) acetate.
What is the SMILES notation for (5-amino-2-pyrrolidin-1-ylphenyl) acetate?
The canonical SMILES for (5-amino-2-pyrrolidin-1-ylphenyl) acetate is CC(=O)Oc1cc(N)ccc1N1CCCC1.
What is the InChIKey of (5-amino-2-pyrrolidin-1-ylphenyl) acetate?
The InChIKey is BJRNXAYUOFYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(15)16-12-8-10(13)4-5-11(12)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of (5-amino-2-pyrrolidin-1-ylphenyl) acetate?
(5-amino-2-pyrrolidin-1-ylphenyl) acetate has a molecular weight of 220.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-pyrrolidin-1-ylphenyl) acetate is sourced from PubChem (CID 165348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).