tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H24BrNO4 — CID 121232067

IUPACtert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1CBr
InChIInChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)11-18/h7-10H,11H2,1-6H3
InChIKeyBNEVRCBQXNPAHS-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 121232067) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID121232067
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Nametert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1CBr
InChIInChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)11-18/h7-10H,11H2,1-6H3
InChIKeyBNEVRCBQXNPAHS-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate
CID 155885627
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 141060138
tert-butyl N-methoxy-N-(2-methylphenyl)carbamate
CID 54101933
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 121232067) is tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1CBr.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BNEVRCBQXNPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)13-10-8-7-9-12(13)11-18/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 386.29 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 121232067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).