(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C13H18N2O5 — CID 106667097

IUPAC(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H18N2O5/c1-19-7-3-8(12(14)11(4-7)20-2)13(18)15-5-9(16)10(17)6-15/h3-4,9-10,16-17H,5-6,14H2,1-2H3
InChIKeyLRYIKSUXGHYPFC-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.54
Rot. Bonds3

About (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106667097) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106667097
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H18N2O5/c1-19-7-3-8(12(14)11(4-7)20-2)13(18)15-5-9(16)10(17)6-15/h3-4,9-10,16-17H,5-6,14H2,1-2H3
InChIKeyLRYIKSUXGHYPFC-UHFFFAOYSA-N
XLogP-0.54
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-3,5-dimethoxyphenyl)methanone
CID 115950779
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
(2-amino-3,5-dimethoxyphenyl)-(3-hydroxy-3-propan-2-ylazetidin-1-yl)methanone
CID 107210816
(2-amino-3,5-dimethoxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313239
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(1-methylpiperidin-4-yl) 2-amino-3,5-dimethoxybenzoate
CID 115950808
2-amino-3,5-dimethoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 115950482
2-amino-3,5-dimethoxy-N,N-dipropylbenzamide
CID 115950412
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106667097) is (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is COc1cc(OC)c(N)c(C(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is LRYIKSUXGHYPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-7-3-8(12(14)11(4-7)20-2)13(18)15-5-9(16)10(17)6-15/h3-4,9-10,16-17H,5-6,14H2,1-2H3.
What are the key properties of (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 282.30 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106667097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).