tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate

C15H26N2O6 — CID 22869541

IUPACtert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-5-22-13(18)9-11(10-17(20)21)12-7-6-8-16(12)14(19)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyNIEZOFRMGJDAGG-NEPJUHHUSA-N
MW330.38 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 22869541) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate
PubChem CID22869541
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O6/c1-5-22-13(18)9-11(10-17(20)21)12-7-6-8-16(12)14(19)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyNIEZOFRMGJDAGG-NEPJUHHUSA-N
XLogP2.23
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.23
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

tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-(1-hydroxyhex-5-en-2-yl)pyrrolidine-1-carboxylate
CID 166676900
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate (CID 22869541) is tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate is CCOC(=O)C[C@H](C[N+](=O)[O-])[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NIEZOFRMGJDAGG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-5-22-13(18)9-11(10-17(20)21)12-7-6-8-16(12)14(19)23-15(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-4-ethoxy-1-nitro-4-oxobutan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).