ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate

C25H28N2O4 — CID 20862779

IUPACethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)22(16-18-8-4-3-5-9-18)27-17-20-10-6-7-11-21(20)23(27)28/h3-11,19,22H,2,12-17H2,1H3
InChIKeyGQBVBVQPRGDPOL-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate (PubChem CID 20862779) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
PubChem CID20862779
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)22(16-18-8-4-3-5-9-18)27-17-20-10-6-7-11-21(20)23(27)28/h3-11,19,22H,2,12-17H2,1H3
InChIKeyGQBVBVQPRGDPOL-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
1-[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]piperidine-4-carboxamide
CID 124647529
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
CID 176726308
ethyl 1-[2-(furan-2-carbonylamino)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 78780464
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate (CID 20862779) is ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate?
The InChIKey is GQBVBVQPRGDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-31-25(30)19-12-14-26(15-13-19)24(29)22(16-18-8-4-3-5-9-18)27-17-20-10-6-7-11-21(20)23(27)28/h3-11,19,22H,2,12-17H2,1H3.
What are the key properties of ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 20862779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).