(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one

C15H30N4O — CID 124603762

IUPAC(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C15H30N4O/c1-12-4-5-13(2)19(12)11-8-17-6-9-18(10-7-17)15(20)14(3)16/h12-14H,4-11,16H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyZOUJTTOHTCIQMB-MJBXVCDLSA-N
MW282.43 g/mol
LogP0.35
Rot. Bonds4

About (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 124603762) has the molecular formula C15H30N4O and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one
PubChem CID124603762
Molecular FormulaC15H30N4O
Molecular Weight282.43 g/mol
Exact Mass282.24
IUPAC Name(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1
InChIInChI=1S/C15H30N4O/c1-12-4-5-13(2)19(12)11-8-17-6-9-18(10-7-17)15(20)14(3)16/h12-14H,4-11,16H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyZOUJTTOHTCIQMB-MJBXVCDLSA-N
XLogP0.35
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-cyclopropyl-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one
CID 125147380
2-amino-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 59935068
1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 119869077
(3R)-3-amino-1-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 124694201
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079
(2S)-2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]propan-1-one
CID 129393995
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119831591
(2R)-2-amino-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 63634392
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one (CID 124603762) is (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCN(CCN2[C@H](C)CC[C@@H]2C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZOUJTTOHTCIQMB-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H30N4O/c1-12-4-5-13(2)19(12)11-8-17-6-9-18(10-7-17)15(20)14(3)16/h12-14H,4-11,16H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 282.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 124603762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).