methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate

C21H25N3O3 — CID 97307047

IUPACmethyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(=O)C[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-16(17-7-4-3-5-8-17)15-19(25)23-11-13-24(14-12-23)20-18(21(26)27-2)9-6-10-22-20/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyGVXFTTWHADDLRS-INIZCTEOSA-N
MW367.45 g/mol
LogP2.71
Rot. Bonds5

About methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate

methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 97307047) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID97307047
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(C(=O)C[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-16(17-7-4-3-5-8-17)15-19(25)23-11-13-24(14-12-23)20-18(21(26)27-2)9-6-10-22-20/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyGVXFTTWHADDLRS-INIZCTEOSA-N
XLogP2.71
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
methyl 2-[4-(1-cyanoethyl)piperazin-1-yl]pyridine-3-carboxylate
CID 63340452
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
CID 121187552
methyl 2-(2-ethylthiomorpholin-4-yl)pyridine-3-carboxylate
CID 75522930
5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 47072340
(3R)-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylbutanamide
CID 95215139
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
methyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 63344085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 97307047) is methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(C(=O)C[C@H](C)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GVXFTTWHADDLRS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(17-7-4-3-5-8-17)15-19(25)23-11-13-24(14-12-23)20-18(21(26)27-2)9-6-10-22-20/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 97307047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).