ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate

C24H35N3O4 — CID 28959398

IUPACethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC[C@H]1C(N)=O
InChIInChI=1S/C24H35N3O4/c1-2-31-23(29)16-19-10-14-27(22(28)15-18-7-4-3-5-8-18)17-20(19)11-13-26-12-6-9-21(26)24(25)30/h3-5,7-8,19-21H,2,6,9-17H2,1H3,(H2,25,30)/t19-,20-,21-/m0/s1
InChIKeyTYSRCCUVCIPABN-ACRUOGEOSA-N
MW429.56 g/mol
LogP1.99
Rot. Bonds9

About ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate

ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate (PubChem CID 28959398) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
PubChem CID28959398
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nameethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC[C@H]1C(N)=O
InChIInChI=1S/C24H35N3O4/c1-2-31-23(29)16-19-10-14-27(22(28)15-18-7-4-3-5-8-18)17-20(19)11-13-26-12-6-9-21(26)24(25)30/h3-5,7-8,19-21H,2,6,9-17H2,1H3,(H2,25,30)/t19-,20-,21-/m0/s1
InChIKeyTYSRCCUVCIPABN-ACRUOGEOSA-N
XLogP1.99
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576776
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
2-[(3R,4S)-1-(2-phenylacetyl)-3-(2-piperidin-1-ium-1-ylethyl)piperidin-4-yl]acetate
CID 28959706
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
ethyl 3-[2-[(benzylamino)methyl]pyrrolidin-1-yl]propanoate
CID 58861501
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
ethyl 3-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 10496803
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate (CID 28959398) is ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC[C@H]1C(N)=O.
What is the InChIKey of ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
The InChIKey is TYSRCCUVCIPABN-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-2-31-23(29)16-19-10-14-27(22(28)15-18-7-4-3-5-8-18)17-20(19)11-13-26-12-6-9-21(26)24(25)30/h3-5,7-8,19-21H,2,6,9-17H2,1H3,(H2,25,30)/t19-,20-,21-/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate?
ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate has a molecular weight of 429.56 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).