tert-butyl (2R)-2-methyl-2-nitropent-4-enoate

C10H17NO4 — CID 10512855

IUPACtert-butyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-6-7-10(5,11(13)14)8(12)15-9(2,3)4/h6H,1,7H2,2-5H3/t10-/m1/s1
InChIKeyNYDCOCGFKIOISP-SNVBAGLBSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl (2R)-2-methyl-2-nitropent-4-enoate

tert-butyl (2R)-2-methyl-2-nitropent-4-enoate (PubChem CID 10512855) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-2-nitropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-2-nitropent-4-enoate
PubChem CID10512855
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nametert-butyl (2R)-2-methyl-2-nitropent-4-enoate
SMILESC=CC[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-6-7-10(5,11(13)14)8(12)15-9(2,3)4/h6H,1,7H2,2-5H3/t10-/m1/s1
InChIKeyNYDCOCGFKIOISP-SNVBAGLBSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

Ethyl 2-nitro-2-prop-2-enylpent-4-enoate
CID 10899955
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
ethyl (2R)-2-methyl-2-nitropent-4-enoate
CID 10702731
4-Pentenoic acid, 2-methyl-2-nitro-, 1,1-dimethylethyl ester, (S)-
CID 10846339
methyl (2R)-2-methyl-2-nitropent-4-enoate
CID 102447074

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-2-nitropent-4-enoate?
The IUPAC name of tert-butyl (2R)-2-methyl-2-nitropent-4-enoate (CID 10512855) is tert-butyl (2R)-2-methyl-2-nitropent-4-enoate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-2-nitropent-4-enoate?
The canonical SMILES for tert-butyl (2R)-2-methyl-2-nitropent-4-enoate is C=CC[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (2R)-2-methyl-2-nitropent-4-enoate?
The InChIKey is NYDCOCGFKIOISP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-7-10(5,11(13)14)8(12)15-9(2,3)4/h6H,1,7H2,2-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-2-nitropent-4-enoate?
tert-butyl (2R)-2-methyl-2-nitropent-4-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-2-nitropent-4-enoate is sourced from PubChem (CID 10512855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).