methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate

C15H22N2O3 — CID 62479452

IUPACmethyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCCC1CCCO
InChIInChI=1S/C15H22N2O3/c1-20-15(19)13-10-11(16)6-7-14(13)17-8-2-4-12(17)5-3-9-18/h6-7,10,12,18H,2-5,8-9,16H2,1H3
InChIKeyYQEPSHHODKPZIC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.80
Rot. Bonds5

About methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate

methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate (PubChem CID 62479452) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
PubChem CID62479452
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N)ccc1N1CCCC1CCCO
InChIInChI=1S/C15H22N2O3/c1-20-15(19)13-10-11(16)6-7-14(13)17-8-2-4-12(17)5-3-9-18/h6-7,10,12,18H,2-5,8-9,16H2,1H3
InChIKeyYQEPSHHODKPZIC-UHFFFAOYSA-N
XLogP1.80
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.80
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

2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
CID 55082983
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130
methyl 5-amino-2-(3-ethylmorpholin-4-yl)benzoate
CID 61305378
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
1-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 112677416
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
CID 83205935
3-[1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-2-yl]propan-1-ol
CID 107259161
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate (CID 62479452) is methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate is COC(=O)c1cc(N)ccc1N1CCCC1CCCO.
What is the InChIKey of methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
The InChIKey is YQEPSHHODKPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-15(19)13-10-11(16)6-7-14(13)17-8-2-4-12(17)5-3-9-18/h6-7,10,12,18H,2-5,8-9,16H2,1H3.
What are the key properties of methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate?
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 62479452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).