[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone

C17H28N4O3 — CID 166324269

IUPAC[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CCO)N(C(=O)c2nnn(CC3CCCC3)c2C)C1
InChIInChI=1S/C17H28N4O3/c1-12-16(18-19-21(12)10-13-5-3-4-6-13)17(23)20-11-15(24-2)9-14(20)7-8-22/h13-15,22H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDTTHHTYATVMJGF-CABCVRRESA-N
MW336.44 g/mol
LogP1.39
Rot. Bonds6

About [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone

[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 166324269) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID166324269
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1C[C@@H](CCO)N(C(=O)c2nnn(CC3CCCC3)c2C)C1
InChIInChI=1S/C17H28N4O3/c1-12-16(18-19-21(12)10-13-5-3-4-6-13)17(23)20-11-15(24-2)9-14(20)7-8-22/h13-15,22H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDTTHHTYATVMJGF-CABCVRRESA-N
XLogP1.39
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone (CID 166324269) is [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@H]1C[C@@H](CCO)N(C(=O)c2nnn(CC3CCCC3)c2C)C1.
What is the InChIKey of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is DTTHHTYATVMJGF-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12-16(18-19-21(12)10-13-5-3-4-6-13)17(23)20-11-15(24-2)9-14(20)7-8-22/h13-15,22H,3-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone?
[1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 336.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylmethyl)-5-methyltriazol-4-yl]-[(2R,4S)-2-(2-hydroxyethyl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 166324269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).