ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate

C15H25N3O3 — CID 57089413

IUPACethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1COCCN1CC#CCN1CCNCC1
InChIInChI=1S/C15H25N3O3/c1-2-21-15(19)14-13-20-12-11-18(14)8-4-3-7-17-9-5-16-6-10-17/h14,16H,2,5-13H2,1H3/t14-/m0/s1
InChIKeyIQMBGBIRBLVZFI-AWEZNQCLSA-N
MW295.38 g/mol
LogP-0.84
Rot. Bonds4

About ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate

ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate (PubChem CID 57089413) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate
PubChem CID57089413
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1COCCN1CC#CCN1CCNCC1
InChIInChI=1S/C15H25N3O3/c1-2-21-15(19)14-13-20-12-11-18(14)8-4-3-7-17-9-5-16-6-10-17/h14,16H,2,5-13H2,1H3/t14-/m0/s1
InChIKeyIQMBGBIRBLVZFI-AWEZNQCLSA-N
XLogP-0.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
CID 114190078
ethyl 1-but-2-ynylpiperidine-2-carboxylate
CID 79006426
(4,5-dimethyl-1,3-thiazol-2-yl)methyl (3R)-4-ethylmorpholine-3-carboxylate
CID 97253374
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
4-(cyanomethyl)morpholine-3-carboxamide
CID 83092724
hydrazinyl 3-[3-(ethylcarbamoyl)morpholin-4-yl]propanoate
CID 83105070
methyl 4-piperazin-1-ylbut-2-ynoate
CID 115016129
ethyl (3R)-morpholine-3-carboxylate
CID 46839508
ethyl 1-piperidin-4-ylpiperazine-2-carboxylate
CID 141178631
ethyl 3-[3-(cyclopropylcarbamoyl)morpholin-4-yl]propanoate
CID 83103871
ethyl (E)-4-(3-carbamoylmorpholin-4-yl)but-2-enoate
CID 83095427
methyl 4-[2-(dipropylamino)-2-oxoethyl]morpholine-3-carboxylate
CID 115670583

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate?
The IUPAC name of ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate (CID 57089413) is ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate?
The canonical SMILES for ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate is CCOC(=O)[C@@H]1COCCN1CC#CCN1CCNCC1.
What is the InChIKey of ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate?
The InChIKey is IQMBGBIRBLVZFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-2-21-15(19)14-13-20-12-11-18(14)8-4-3-7-17-9-5-16-6-10-17/h14,16H,2,5-13H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate?
ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate has a molecular weight of 295.38 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate is sourced from PubChem (CID 57089413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).