(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

C17H20N2O4 — CID 120978547

IUPAC(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC=CCOc1cccnc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20N2O4/c1-2-8-23-14-4-3-7-18-15(14)16(20)19-9-12(11-5-6-11)13(10-19)17(21)22/h2-4,7,11-13H,1,5-6,8-10H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyYWWNCQFSBGJVJP-OLZOCXBDSA-N
MW316.36 g/mol
LogP1.83
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978547) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978547
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC=CCOc1cccnc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20N2O4/c1-2-8-23-14-4-3-7-18-15(14)16(20)19-9-12(11-5-6-11)13(10-19)17(21)22/h2-4,7,11-13H,1,5-6,8-10H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyYWWNCQFSBGJVJP-OLZOCXBDSA-N
XLogP1.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978547) is (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid is C=CCOc1cccnc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YWWNCQFSBGJVJP-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-8-23-14-4-3-7-18-15(14)16(20)19-9-12(11-5-6-11)13(10-19)17(21)22/h2-4,7,11-13H,1,5-6,8-10H2,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(3-prop-2-enoxypyridine-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).