(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine

C16H23N3O6 — CID 159072070

IUPAC(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14N2.C6H9NO6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-3(6(12)13)1-2(4(8)9)5(10)11/h2,4,6,8,10H,3,5,7H2,1H3;2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t;3-/m.0/s1
InChIKeyJZTXDDXWNQZEQX-HVDRVSQOSA-N
MW353.38 g/mol
LogP0.42
Rot. Bonds6

About (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine

(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine (PubChem CID 159072070) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine.

Molecular Properties

Compound Name(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine
PubChem CID159072070
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14N2.C6H9NO6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-3(6(12)13)1-2(4(8)9)5(10)11/h2,4,6,8,10H,3,5,7H2,1H3;2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t;3-/m.0/s1
InChIKeyJZTXDDXWNQZEQX-HVDRVSQOSA-N
XLogP0.42
TPSA154.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminobutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 51039475
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 6708476
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
hexanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 137374704
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
CID 159245541
CID 159245541

Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The IUPAC name of (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine (CID 159072070) is (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine.
What is the SMILES notation for (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The canonical SMILES for (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine is CN1CCCC1c1cccnc1.N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The InChIKey is JZTXDDXWNQZEQX-HVDRVSQOSA-N. The full InChI is InChI=1S/C10H14N2.C6H9NO6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-3(6(12)13)1-2(4(8)9)5(10)11/h2,4,6,8,10H,3,5,7H2,1H3;2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t;3-/m.0/s1.
What are the key properties of (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
(3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine has a molecular weight of 353.38 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminopropane-1,1,3-tricarboxylic acid;3-(1-methylpyrrolidin-2-yl)pyridine is sourced from PubChem (CID 159072070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).