(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

C20H26N2O5 — CID 70714009

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O5/c23-19(6-9-21-7-2-1-3-8-21)22-11-15(16(12-22)20(24)25)14-4-5-17-18(10-14)27-13-26-17/h4-5,10,15-16H,1-3,6-9,11-13H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyPBZAJPLCDPKHPD-JKSUJKDBSA-N
MW374.44 g/mol
LogP1.92
Rot. Bonds5

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70714009) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID70714009
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N2O5/c23-19(6-9-21-7-2-1-3-8-21)22-11-15(16(12-22)20(24)25)14-4-5-17-18(10-14)27-13-26-17/h4-5,10,15-16H,1-3,6-9,11-13H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyPBZAJPLCDPKHPD-JKSUJKDBSA-N
XLogP1.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 133122245
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 133132846
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 70712951
(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-chlorothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 70728854
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(3R,4S)-1-(2-acetamido-2-methylpropanoyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133113491
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727825
(3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133134948
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
CID 94700040
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 70714009) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PBZAJPLCDPKHPD-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N2O5/c23-19(6-9-21-7-2-1-3-8-21)22-11-15(16(12-22)20(24)25)14-4-5-17-18(10-14)27-13-26-17/h4-5,10,15-16H,1-3,6-9,11-13H2,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).