1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H24N2O5 — CID 22322850

IUPAC1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCN)cc1
InChIInChI=1S/C21H24N2O5/c1-26-15-5-2-13(3-6-15)20-19(21(24)25)16(11-23(20)9-8-22)14-4-7-17-18(10-14)28-12-27-17/h2-7,10,16,19-20H,8-9,11-12,22H2,1H3,(H,24,25)
InChIKeyTWWMJBMLUCBKSO-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.22
Rot. Bonds6

About 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322850) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322850
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCN)cc1
InChIInChI=1S/C21H24N2O5/c1-26-15-5-2-13(3-6-15)20-19(21(24)25)16(11-23(20)9-8-22)14-4-7-17-18(10-14)28-12-27-17/h2-7,10,16,19-20H,8-9,11-12,22H2,1H3,(H,24,25)
InChIKeyTWWMJBMLUCBKSO-UHFFFAOYSA-N
XLogP2.22
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 70110614
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid
CID 54518361
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethoxycarbonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54495129
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid
CID 54016757

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22322850) is 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CCN)cc1.
What is the InChIKey of 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TWWMJBMLUCBKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-15-5-2-13(3-6-15)20-19(21(24)25)16(11-23(20)9-8-22)14-4-7-17-18(10-14)28-12-27-17/h2-7,10,16,19-20H,8-9,11-12,22H2,1H3,(H,24,25).
What are the key properties of 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).