butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate

C19H27NO5 — CID 123973069

IUPACbutyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate
SMILESCCCCOC(=O)Oc1cccc(C2CC2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27NO5/c1-5-6-10-23-18(22)24-14-9-7-8-13(11-14)15-12-16(15)20-17(21)25-19(2,3)4/h7-9,11,15-16H,5-6,10,12H2,1-4H3,(H,20,21)
InChIKeyNTEHLPMOFGNLOV-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.38
Rot. Bonds6

About butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate

butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate (PubChem CID 123973069) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate.

Molecular Properties

Compound Namebutyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate
PubChem CID123973069
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namebutyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate
SMILESCCCCOC(=O)Oc1cccc(C2CC2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27NO5/c1-5-6-10-23-18(22)24-14-9-7-8-13(11-14)15-12-16(15)20-17(21)25-19(2,3)4/h7-9,11,15-16H,5-6,10,12H2,1-4H3,(H,20,21)
InChIKeyNTEHLPMOFGNLOV-UHFFFAOYSA-N
XLogP4.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate?
The IUPAC name of butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate (CID 123973069) is butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate.
What is the SMILES notation for butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate?
The canonical SMILES for butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate is CCCCOC(=O)Oc1cccc(C2CC2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate?
The InChIKey is NTEHLPMOFGNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-6-10-23-18(22)24-14-9-7-8-13(11-14)15-12-16(15)20-17(21)25-19(2,3)4/h7-9,11,15-16H,5-6,10,12H2,1-4H3,(H,20,21).
What are the key properties of butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate?
butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate has a molecular weight of 349.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl] carbonate is sourced from PubChem (CID 123973069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).