ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate

C27H30Cl2N2O4 — CID 89481857

IUPACethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CC2)NC1=O
InChIInChI=1S/C27H30Cl2N2O4/c1-2-35-24(33)15-30-23(32)14-19-13-22(18-4-3-5-21(29)12-18)26(31-27(19)34)25(16-6-7-16)17-8-10-20(28)11-9-17/h3-5,8-12,16,19,22,25-26H,2,6-7,13-15H2,1H3,(H,30,32)(H,31,34)/t19-,22-,25?,26+/m1/s1
InChIKeyDXJRSPZOBYUXHE-MRCUYLBUSA-N
MW517.45 g/mol
LogP4.84
Rot. Bonds9

About ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate

ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate (PubChem CID 89481857) has the molecular formula C27H30Cl2N2O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
PubChem CID89481857
Molecular FormulaC27H30Cl2N2O4
Molecular Weight517.45 g/mol
Exact Mass516.16
IUPAC Nameethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CC2)NC1=O
InChIInChI=1S/C27H30Cl2N2O4/c1-2-35-24(33)15-30-23(32)14-19-13-22(18-4-3-5-21(29)12-18)26(31-27(19)34)25(16-6-7-16)17-8-10-20(28)11-9-17/h3-5,8-12,16,19,22,25-26H,2,6-7,13-15H2,1H3,(H,30,32)(H,31,34)/t19-,22-,25?,26+/m1/s1
InChIKeyDXJRSPZOBYUXHE-MRCUYLBUSA-N
XLogP4.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
CID 89481768
ethyl 2-[[2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 58573533
5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-one
CID 89481668
(5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]piperidin-2-one
CID 89482128
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481271
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481361
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481309
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]acetate
CID 54921027
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89481723
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573316
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate (CID 89481857) is ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CC2)NC1=O.
What is the InChIKey of ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate?
The InChIKey is DXJRSPZOBYUXHE-MRCUYLBUSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4/c1-2-35-24(33)15-30-23(32)14-19-13-22(18-4-3-5-21(29)12-18)26(31-27(19)34)25(16-6-7-16)17-8-10-20(28)11-9-17/h3-5,8-12,16,19,22,25-26H,2,6-7,13-15H2,1H3,(H,30,32)(H,31,34)/t19-,22-,25?,26+/m1/s1.
What are the key properties of ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate?
ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate has a molecular weight of 517.45 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 89481857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).