tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate

C18H23NO5 — CID 11631354

IUPACtert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCCC1=O
InChIInChI=1S/C18H23NO5/c1-17(2,3)24-16(21)18(11-7-10-15(18)20)14(12-19(22)23)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-,18+/m0/s1
InChIKeyYAJNJXSFXBNCAS-KBXCAEBGSA-N
MW333.38 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate

tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 11631354) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID11631354
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCCC1=O
InChIInChI=1S/C18H23NO5/c1-17(2,3)24-16(21)18(11-7-10-15(18)20)14(12-19(22)23)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-,18+/m0/s1
InChIKeyYAJNJXSFXBNCAS-KBXCAEBGSA-N
XLogP3.13
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
CID 71060376
tert-butyl (1R)-2-oxo-1-(4-oxopentan-2-yl)cyclopentane-1-carboxylate
CID 11230967
tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
CID 139184449
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
CID 132919048
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 102143690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate (CID 11631354) is tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCCC1=O.
What is the InChIKey of tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is YAJNJXSFXBNCAS-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2,3)24-16(21)18(11-7-10-15(18)20)14(12-19(22)23)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate?
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11631354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).