N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide

C17H31N3O4 — CID 110127750

IUPACN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide
SMILESCOC(C)(C)C(=O)N(C)[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O
InChIInChI=1S/C17H31N3O4/c1-12(21)19-8-10-20(11-9-19)14-7-6-13(15(14)22)18(4)16(23)17(2,3)24-5/h13-15,22H,6-11H2,1-5H3/t13-,14-,15-/m1/s1
InChIKeyCHQSOFBSLNGLJK-RBSFLKMASA-N
MW341.45 g/mol
LogP-0.07
Rot. Bonds4

About N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide

N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide (PubChem CID 110127750) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide
PubChem CID110127750
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC NameN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide
SMILESCOC(C)(C)C(=O)N(C)[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O
InChIInChI=1S/C17H31N3O4/c1-12(21)19-8-10-20(11-9-19)14-7-6-13(15(14)22)18(4)16(23)17(2,3)24-5/h13-15,22H,6-11H2,1-5H3/t13-,14-,15-/m1/s1
InChIKeyCHQSOFBSLNGLJK-RBSFLKMASA-N
XLogP-0.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide?
The IUPAC name of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide (CID 110127750) is N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide is COC(C)(C)C(=O)N(C)[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide?
The InChIKey is CHQSOFBSLNGLJK-RBSFLKMASA-N. The full InChI is InChI=1S/C17H31N3O4/c1-12(21)19-8-10-20(11-9-19)14-7-6-13(15(14)22)18(4)16(23)17(2,3)24-5/h13-15,22H,6-11H2,1-5H3/t13-,14-,15-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide?
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide has a molecular weight of 341.45 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-2-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 110127750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).