(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 133128523

IUPAC(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESNCCc1cccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H24N2O4/c22-7-6-14-2-1-3-15(8-14)10-23-11-17(18(12-23)21(24)25)16-4-5-19-20(9-16)27-13-26-19/h1-5,8-9,17-18H,6-7,10-13,22H2,(H,24,25)/t17-,18+/m1/s1
InChIKeyBDAQNJKAOKOTNQ-MSOLQXFVSA-N
MW368.43 g/mol
LogP2.22
Rot. Bonds6

About (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 133128523) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID133128523
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILESNCCc1cccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)c1
InChIInChI=1S/C21H24N2O4/c22-7-6-14-2-1-3-15(8-14)10-23-11-17(18(12-23)21(24)25)16-4-5-19-20(9-16)27-13-26-19/h1-5,8-9,17-18H,6-7,10-13,22H2,(H,24,25)/t17-,18+/m1/s1
InChIKeyBDAQNJKAOKOTNQ-MSOLQXFVSA-N
XLogP2.22
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 133135143
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70728289
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-cyanobenzoyl)pyrrolidine-3-carboxylic acid
CID 70737624
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 133128523) is (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is NCCc1cccc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)c1.
What is the InChIKey of (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BDAQNJKAOKOTNQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24N2O4/c22-7-6-14-2-1-3-15(8-14)10-23-11-17(18(12-23)21(24)25)16-4-5-19-20(9-16)27-13-26-19/h1-5,8-9,17-18H,6-7,10-13,22H2,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133128523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).