tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate

C18H23NO5 — CID 46944455

IUPACtert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate
SMILESC=CC[C@H](C(=O)C(=O)OC(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H23NO5/c1-5-9-14(16(20)17(21)24-18(2,3)4)15(12-19(22)23)13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3/t14-,15+/m0/s1
InChIKeyFPVOPUZHRBJLML-LSDHHAIUSA-N
MW333.38 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate

tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate (PubChem CID 46944455) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate
PubChem CID46944455
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate
SMILESC=CC[C@H](C(=O)C(=O)OC(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H23NO5/c1-5-9-14(16(20)17(21)24-18(2,3)4)15(12-19(22)23)13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3/t14-,15+/m0/s1
InChIKeyFPVOPUZHRBJLML-LSDHHAIUSA-N
XLogP3.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate (CID 46944455) is tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate is C=CC[C@H](C(=O)C(=O)OC(C)(C)C)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate?
The InChIKey is FPVOPUZHRBJLML-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-9-14(16(20)17(21)24-18(2,3)4)15(12-19(22)23)13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate?
tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate has a molecular weight of 333.38 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate is sourced from PubChem (CID 46944455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).