(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 167862782

IUPAC(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H]1[C@H](C(=O)N1C[C@@H](C(=O)O)[C@H](C3CC3)C1)C2
InChIInChI=1S/C16H21NO4/c18-14-5-8-3-10(14)11(4-8)15(19)17-6-12(9-1-2-9)13(7-17)16(20)21/h8-13H,1-7H2,(H,20,21)/t8-,10+,11-,12+,13-/m1/s1
InChIKeySDNJSNXRFWXKIB-YBPUZQHNSA-N
MW291.35 g/mol
LogP1.17
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 167862782) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID167862782
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H]1[C@H](C(=O)N1C[C@@H](C(=O)O)[C@H](C3CC3)C1)C2
InChIInChI=1S/C16H21NO4/c18-14-5-8-3-10(14)11(4-8)15(19)17-6-12(9-1-2-9)13(7-17)16(20)21/h8-13H,1-7H2,(H,20,21)/t8-,10+,11-,12+,13-/m1/s1
InChIKeySDNJSNXRFWXKIB-YBPUZQHNSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 167862782) is (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid is O=C1C[C@@H]2C[C@H]1[C@H](C(=O)N1C[C@@H](C(=O)O)[C@H](C3CC3)C1)C2.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SDNJSNXRFWXKIB-YBPUZQHNSA-N. The full InChI is InChI=1S/C16H21NO4/c18-14-5-8-3-10(14)11(4-8)15(19)17-6-12(9-1-2-9)13(7-17)16(20)21/h8-13H,1-7H2,(H,20,21)/t8-,10+,11-,12+,13-/m1/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[(1S,2R,4R)-6-oxobicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167862782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).