ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate

C23H28N2O5 — CID 132533004

IUPACethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(Cc2ccccc2)C(c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O5/c1-3-30-21(26)15-19-13-14-24(16-17-7-5-4-6-8-17)22(23(19)25(27)28)18-9-11-20(29-2)12-10-18/h4-12,19,22-23H,3,13-16H2,1-2H3/t19-,22?,23+/m0/s1
InChIKeyKMLGDSIBHZCBBD-IQWVOLIVSA-N
MW412.49 g/mol
LogP3.86
Rot. Bonds8

About ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate

ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate (PubChem CID 132533004) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
PubChem CID132533004
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(Cc2ccccc2)C(c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O5/c1-3-30-21(26)15-19-13-14-24(16-17-7-5-4-6-8-17)22(23(19)25(27)28)18-9-11-20(29-2)12-10-18/h4-12,19,22-23H,3,13-16H2,1-2H3/t19-,22?,23+/m0/s1
InChIKeyKMLGDSIBHZCBBD-IQWVOLIVSA-N
XLogP3.86
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
[1-benzyl-2-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 168870314
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 2-[1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-yl]acetate
CID 58376551
1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
4-(3-amino-1-benzylpyrrolidin-2-yl)phenol
CID 82379506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate (CID 132533004) is ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(Cc2ccccc2)C(c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate?
The InChIKey is KMLGDSIBHZCBBD-IQWVOLIVSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-30-21(26)15-19-13-14-24(16-17-7-5-4-6-8-17)22(23(19)25(27)28)18-9-11-20(29-2)12-10-18/h4-12,19,22-23H,3,13-16H2,1-2H3/t19-,22?,23+/m0/s1.
What are the key properties of ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate?
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate is sourced from PubChem (CID 132533004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).