(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide

C17H30N4O2 — CID 129461940

IUPAC(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide
SMILESCC(=O)N1CCN([C@@H]2CN([C@@H](C)C(=O)NC3CC3)C[C@H]2C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-10-21(13(2)17(23)18-15-4-5-15)11-16(12)20-8-6-19(7-9-20)14(3)22/h12-13,15-16H,4-11H2,1-3H3,(H,18,23)/t12-,13+,16-/m1/s1
InChIKeyQBKWYJAOPWUOHF-DVOMOZLQSA-N
MW322.45 g/mol
LogP0.14
Rot. Bonds4

About (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide

(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide (PubChem CID 129461940) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide
PubChem CID129461940
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide
SMILESCC(=O)N1CCN([C@@H]2CN([C@@H](C)C(=O)NC3CC3)C[C@H]2C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-10-21(13(2)17(23)18-15-4-5-15)11-16(12)20-8-6-19(7-9-20)14(3)22/h12-13,15-16H,4-11H2,1-3H3,(H,18,23)/t12-,13+,16-/m1/s1
InChIKeyQBKWYJAOPWUOHF-DVOMOZLQSA-N
XLogP0.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide (CID 129461940) is (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide is CC(=O)N1CCN([C@@H]2CN([C@@H](C)C(=O)NC3CC3)C[C@H]2C)CC1.
What is the InChIKey of (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide?
The InChIKey is QBKWYJAOPWUOHF-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-10-21(13(2)17(23)18-15-4-5-15)11-16(12)20-8-6-19(7-9-20)14(3)22/h12-13,15-16H,4-11H2,1-3H3,(H,18,23)/t12-,13+,16-/m1/s1.
What are the key properties of (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide?
(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide has a molecular weight of 322.45 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 129461940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).