[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C19H20N2O4 — CID 133111430

IUPAC[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2N)cc1
InChIInChI=1S/C19H20N2O4/c1-23-14-5-2-12(3-6-14)15-9-21(10-16(15)20)19(22)13-4-7-17-18(8-13)25-11-24-17/h2-8,15-16H,9-11,20H2,1H3/t15-,16+/m0/s1
InChIKeyHTKHHJTVGKUWQE-JKSUJKDBSA-N
MW340.38 g/mol
LogP1.99
Rot. Bonds3

About [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 133111430) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID133111430
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2N)cc1
InChIInChI=1S/C19H20N2O4/c1-23-14-5-2-12(3-6-14)15-9-21(10-16(15)20)19(22)13-4-7-17-18(8-13)25-11-24-17/h2-8,15-16H,9-11,20H2,1H3/t15-,16+/m0/s1
InChIKeyHTKHHJTVGKUWQE-JKSUJKDBSA-N
XLogP1.99
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)-5-methylmorpholin-4-yl]methanone
CID 110369613
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 72932794
N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164630799
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 133111430) is [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is COc1ccc([C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]2N)cc1.
What is the InChIKey of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is HTKHHJTVGKUWQE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-23-14-5-2-12(3-6-14)15-9-21(10-16(15)20)19(22)13-4-7-17-18(8-13)25-11-24-17/h2-8,15-16H,9-11,20H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 133111430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).