N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide

C13H23N5O2 — CID 126821397

IUPACN-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide
SMILESCCCCNC(=O)C(C)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C13H23N5O2/c1-3-4-5-14-13(20)10(2)17-8-11(12(19)9-17)18-7-6-15-16-18/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,14,20)/t10?,11-,12-/m1/s1
InChIKeyCYGNZVVQBYZYGT-PQDIPPBSSA-N
MW281.36 g/mol
LogP-0.20
Rot. Bonds6

About N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide

N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide (PubChem CID 126821397) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide
PubChem CID126821397
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide
SMILESCCCCNC(=O)C(C)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C13H23N5O2/c1-3-4-5-14-13(20)10(2)17-8-11(12(19)9-17)18-7-6-15-16-18/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,14,20)/t10?,11-,12-/m1/s1
InChIKeyCYGNZVVQBYZYGT-PQDIPPBSSA-N
XLogP-0.20
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide (CID 126821397) is N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide is CCCCNC(=O)C(C)N1C[C@@H](O)[C@H](n2ccnn2)C1.
What is the InChIKey of N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is CYGNZVVQBYZYGT-PQDIPPBSSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-3-4-5-14-13(20)10(2)17-8-11(12(19)9-17)18-7-6-15-16-18/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,14,20)/t10?,11-,12-/m1/s1.
What are the key properties of N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 281.36 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 126821397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).