[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate

C14H18N2O5 — CID 153370009

IUPAC[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(=O)N2CC[C@@H](O)C2)c(N)cc1OC(C)=O
InChIInChI=1S/C14H18N2O5/c1-8(17)21-13-6-11(15)10(5-12(13)20-2)14(19)16-4-3-9(18)7-16/h5-6,9,18H,3-4,7,15H2,1-2H3/t9-/m1/s1
InChIKeyMPPYCFWIARZRIL-SECBINFHSA-N
MW294.31 g/mol
LogP0.41
Rot. Bonds3

About [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate

[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate (PubChem CID 153370009) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
PubChem CID153370009
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(=O)N2CC[C@@H](O)C2)c(N)cc1OC(C)=O
InChIInChI=1S/C14H18N2O5/c1-8(17)21-13-6-11(15)10(5-12(13)20-2)14(19)16-4-3-9(18)7-16/h5-6,9,18H,3-4,7,15H2,1-2H3/t9-/m1/s1
InChIKeyMPPYCFWIARZRIL-SECBINFHSA-N
XLogP0.41
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4,5-dimethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211722
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
(2-amino-4,5-dimethoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66392049
4-(2-amino-4,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 79662458
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
(5-chloro-2-methoxy-4-pyrrol-1-ylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561895
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate (CID 153370009) is [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate is COc1cc(C(=O)N2CC[C@@H](O)C2)c(N)cc1OC(C)=O.
What is the InChIKey of [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate?
The InChIKey is MPPYCFWIARZRIL-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(17)21-13-6-11(15)10(5-12(13)20-2)14(19)16-4-3-9(18)7-16/h5-6,9,18H,3-4,7,15H2,1-2H3/t9-/m1/s1.
What are the key properties of [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate?
[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate has a molecular weight of 294.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 153370009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).