ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate

C16H24N2O3 — CID 82775130

IUPACethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCCC2CCCO)c1
InChIInChI=1S/C16H24N2O3/c1-2-21-16(20)12-7-8-14(17)15(11-12)18-9-3-5-13(18)6-4-10-19/h7-8,11,13,19H,2-6,9-10,17H2,1H3
InChIKeyWUJZLGULSXCTAB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate

ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate (PubChem CID 82775130) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
PubChem CID82775130
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCCC2CCCO)c1
InChIInChI=1S/C16H24N2O3/c1-2-21-16(20)12-7-8-14(17)15(11-12)18-9-3-5-13(18)6-4-10-19/h7-8,11,13,19H,2-6,9-10,17H2,1H3
InChIKeyWUJZLGULSXCTAB-UHFFFAOYSA-N
XLogP2.19
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452
4-amino-N-ethyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 63360665
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
CID 55082983
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
1-[4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate (CID 82775130) is ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N)c(N2CCCC2CCCO)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The InChIKey is WUJZLGULSXCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-21-16(20)12-7-8-14(17)15(11-12)18-9-3-5-13(18)6-4-10-19/h7-8,11,13,19H,2-6,9-10,17H2,1H3.
What are the key properties of ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 82775130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).