(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate

C12H12FNO5 — CID 162782408

IUPAC(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCC1CC(F)C1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12FNO5/c13-9-5-8(6-9)7-18-12(15)19-11-3-1-10(2-4-11)14(16)17/h1-4,8-9H,5-7H2
InChIKeyQFQQASNFOLZRCZ-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.86
Rot. Bonds4

About (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate

(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate (PubChem CID 162782408) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
PubChem CID162782408
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCC1CC(F)C1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12FNO5/c13-9-5-8(6-9)7-18-12(15)19-11-3-1-10(2-4-11)14(16)17/h1-4,8-9H,5-7H2
InChIKeyQFQQASNFOLZRCZ-UHFFFAOYSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
(1-methylpiperidin-2-yl)methyl (4-nitrophenyl) carbonate;hydrochloride
CID 118057504
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate (CID 162782408) is (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate is O=C(OCC1CC(F)C1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate?
The InChIKey is QFQQASNFOLZRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-9-5-8(6-9)7-18-12(15)19-11-3-1-10(2-4-11)14(16)17/h1-4,8-9H,5-7H2.
What are the key properties of (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate?
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate has a molecular weight of 269.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 162782408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).