N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide

C17H29N5O2 — CID 72880305

IUPACN-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESCC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1cnnc1
InChIInChI=1S/C17H29N5O2/c1-13(2)15-9-22(14-4-7-24-8-5-14)10-16(15)20-17(23)3-6-21-11-18-19-12-21/h11-16H,3-10H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyONEBVWGFTULAPB-CVEARBPZSA-N
MW335.45 g/mol
LogP0.92
Rot. Bonds6

About N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide

N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide (PubChem CID 72880305) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
PubChem CID72880305
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC NameN-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESCC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1cnnc1
InChIInChI=1S/C17H29N5O2/c1-13(2)15-9-22(14-4-7-24-8-5-14)10-16(15)20-17(23)3-6-21-11-18-19-12-21/h11-16H,3-10H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyONEBVWGFTULAPB-CVEARBPZSA-N
XLogP0.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide (CID 72880305) is N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide is CC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1NC(=O)CCn1cnnc1.
What is the InChIKey of N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is ONEBVWGFTULAPB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)15-9-22(14-4-7-24-8-5-14)10-16(15)20-17(23)3-6-21-11-18-19-12-21/h11-16H,3-10H2,1-2H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide?
N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 335.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 72880305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).