(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one

C12H24N2O3 — CID 95607253

IUPAC(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@@H](C)CC(=O)N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C12H24N2O3/c1-10(15)9-13-4-6-14(7-5-13)12(16)8-11(2)17-3/h10-11,15H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyBGJLSBLJHVPERC-QWRGUYRKSA-N
MW244.33 g/mol
LogP-0.06
Rot. Bonds5

About (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one

(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one (PubChem CID 95607253) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one
PubChem CID95607253
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one
SMILESCO[C@@H](C)CC(=O)N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C12H24N2O3/c1-10(15)9-13-4-6-14(7-5-13)12(16)8-11(2)17-3/h10-11,15H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyBGJLSBLJHVPERC-QWRGUYRKSA-N
XLogP-0.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one
CID 95607251
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyethanone
CID 95606801
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methoxyethanone
CID 56802428
(3R)-3-methoxy-1-piperidin-1-ylbutan-1-one
CID 165388208
3-methoxy-1-piperazin-1-ylbutan-1-one
CID 82504294
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one (CID 95607253) is (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one is CO[C@@H](C)CC(=O)N1CCN(C[C@H](C)O)CC1.
What is the InChIKey of (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one?
The InChIKey is BGJLSBLJHVPERC-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-10(15)9-13-4-6-14(7-5-13)12(16)8-11(2)17-3/h10-11,15H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one?
(3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one has a molecular weight of 244.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 95607253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).