[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate

C14H19NO4 — CID 142840063

IUPAC[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCC(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H2,15,16)
InChIKeyWGDNVJZYTPUDOY-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.42
Rot. Bonds4

About [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate

[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate (PubChem CID 142840063) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
PubChem CID142840063
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCC(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H2,15,16)
InChIKeyWGDNVJZYTPUDOY-UHFFFAOYSA-N
XLogP2.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate
CID 123447556
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142107027
tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
CID 68930141
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate?
The IUPAC name of [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate (CID 142840063) is [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate?
The canonical SMILES for [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc(CCC(N)=O)cc1.
What is the InChIKey of [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate?
The InChIKey is WGDNVJZYTPUDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8H,6,9H2,1-3H3,(H2,15,16).
What are the key properties of [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate?
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate has a molecular weight of 265.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate is sourced from PubChem (CID 142840063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).