(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

C16H26N2O4 — CID 86283051

IUPAC(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCN(CCO)CC2)C[C@H]1C1CC1
InChIInChI=1S/C16H26N2O4/c19-8-7-17-5-3-12(4-6-17)15(20)18-9-13(11-1-2-11)14(10-18)16(21)22/h11-14,19H,1-10H2,(H,21,22)/t13-,14+/m0/s1
InChIKeyBBQZWAQJJHLDGJ-UONOGXRCSA-N
MW310.39 g/mol
LogP0.26
Rot. Bonds5

About (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 86283051) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID86283051
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCN(CCO)CC2)C[C@H]1C1CC1
InChIInChI=1S/C16H26N2O4/c19-8-7-17-5-3-12(4-6-17)15(20)18-9-13(11-1-2-11)14(10-18)16(21)22/h11-14,19H,1-10H2,(H,21,22)/t13-,14+/m0/s1
InChIKeyBBQZWAQJJHLDGJ-UONOGXRCSA-N
XLogP0.26
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 86283051) is (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CCN(CCO)CC2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BBQZWAQJJHLDGJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N2O4/c19-8-7-17-5-3-12(4-6-17)15(20)18-9-13(11-1-2-11)14(10-18)16(21)22/h11-14,19H,1-10H2,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).