ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

C20H30N2O5 — CID 140857519

IUPACethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2C(C)C)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)OC
InChIInChI=1S/C20H30N2O5/c1-7-27-19(23)17-15(20(4,5)26-6)18(22(24)25)16(21-17)14-11-9-8-10-13(14)12(2)3/h8-12,15-18,21H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyNAFNFZYDNHDCJP-OWSLCNJRSA-N
MW378.47 g/mol
LogP3.07
Rot. Bonds7

About ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (PubChem CID 140857519) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
PubChem CID140857519
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2C(C)C)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)OC
InChIInChI=1S/C20H30N2O5/c1-7-27-19(23)17-15(20(4,5)26-6)18(22(24)25)16(21-17)14-11-9-8-10-13(14)12(2)3/h8-12,15-18,21H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyNAFNFZYDNHDCJP-OWSLCNJRSA-N
XLogP3.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (CID 140857519) is ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2C(C)C)[C@@H]([N+](=O)[O-])[C@@H]1C(C)(C)OC.
What is the InChIKey of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is NAFNFZYDNHDCJP-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-7-27-19(23)17-15(20(4,5)26-6)18(22(24)25)16(21-17)14-11-9-8-10-13(14)12(2)3/h8-12,15-18,21H,7H2,1-6H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).